sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one

C207H225Cl2F4N3NaO55S13+ — CID 160939391

IUPACsodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one
SMILESCC(=O)/C(=C(\C(=O)O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1.CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1O.CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(=O)C(OCCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(=O)C(OCc2nccs2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CCCOC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.CC[C@@]1(C)OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.CC[C@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)OC2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.[Na+]
InChIInChI=1S/C20H18F2O4S.C18H15ClN2O2S.C18H15ClO5S.C18H22O5S.C17H12F2O4S.C17H17NO5S2.C17H22O5S.C17H20O5S.C17H22O5S.C16H22O5S.2C16H20O5S.Na/c1-4-20(2)18(12-5-8-14(9-6-12)27(3,24)25)17(19(23)26-20)13-7-10-15(21)16(22)11-13;1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-11(20)16(12-5-9-15(10-6-12)25(2,23)24)17(18(21)22)13-3-7-14(19)8-4-13;1-18(2)15(13-6-8-14(9-7-13)24(3,20)21)16(17(19)23-18)22-11-10-12-4-5-12;1-24(21,22)14-4-2-10(3-5-14)15-9-23-17(20)16(15)11-6-12(18)8-13(19)7-11;1-17(2)14(11-4-6-12(7-5-11)25(3,20)21)15(16(19)23-17)22-10-13-18-8-9-24-13;2*1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11;1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20;2*1-10(2)20-14-13(16(3,4)21-15(14)17)11-6-8-12(9-7-11)22(5,18)19;1-5-10-20-14-13(16(2,3)21-15(14)17)11-6-8-12(9-7-11)22(4,18)19;/h5-11H,4H2,1-3H3;3-11H,1-2H3;3-10H,1-2H3,(H,21,22);6-9,12H,4-5,10-11H2,1-3H3;2-8H,9H2,1H3;4-9H,10H2,1-3H3;6-9,11,16,18H,4-5,10H2,1-3H3;6-9,11H,4-5,10H2,1-3H3;7-11H,6H2,1-5H3;6-10,15,17H,1-5H3;6-10H,1-5H3;6-9H,5,10H2,1-4H3;/q;;;;;;;;;;;;+1/b;;17-16+;;;;;;;;;;/t20-;;;;;;;;17-;;;;/m1.......0..../s1
InChIKeyQWTOVOKCSRAMOJ-NNQHXZNYSA-N
MW4221.80 g/mol
LogP32.46
Rot. Bonds54

About sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one

sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one (PubChem CID 160939391) has the molecular formula C207H225Cl2F4N3NaO55S13+ and a molecular weight of 4221.80 g/mol. Its IUPAC name is sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one.

Molecular Properties

Compound Namesodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one
PubChem CID160939391
Molecular FormulaC207H225Cl2F4N3NaO55S13+
Molecular Weight4221.80 g/mol
Exact Mass4217.05
IUPAC Namesodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one
SMILESCC(=O)/C(=C(\C(=O)O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1.CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1O.CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(=O)C(OCCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(=O)C(OCc2nccs2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CCCOC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.CC[C@@]1(C)OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.CC[C@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)OC2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.[Na+]
InChIInChI=1S/C20H18F2O4S.C18H15ClN2O2S.C18H15ClO5S.C18H22O5S.C17H12F2O4S.C17H17NO5S2.C17H22O5S.C17H20O5S.C17H22O5S.C16H22O5S.2C16H20O5S.Na/c1-4-20(2)18(12-5-8-14(9-6-12)27(3,24)25)17(19(23)26-20)13-7-10-15(21)16(22)11-13;1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-11(20)16(12-5-9-15(10-6-12)25(2,23)24)17(18(21)22)13-3-7-14(19)8-4-13;1-18(2)15(13-6-8-14(9-7-13)24(3,20)21)16(17(19)23-18)22-11-10-12-4-5-12;1-24(21,22)14-4-2-10(3-5-14)15-9-23-17(20)16(15)11-6-12(18)8-13(19)7-11;1-17(2)14(11-4-6-12(7-5-11)25(3,20)21)15(16(19)23-17)22-10-13-18-8-9-24-13;2*1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11;1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20;2*1-10(2)20-14-13(16(3,4)21-15(14)17)11-6-8-12(9-7-11)22(5,18)19;1-5-10-20-14-13(16(2,3)21-15(14)17)11-6-8-12(9-7-11)22(4,18)19;/h5-11H,4H2,1-3H3;3-11H,1-2H3;3-10H,1-2H3,(H,21,22);6-9,12H,4-5,10-11H2,1-3H3;2-8H,9H2,1H3;4-9H,10H2,1-3H3;6-9,11,16,18H,4-5,10H2,1-3H3;6-9,11H,4-5,10H2,1-3H3;7-11H,6H2,1-5H3;6-10,15,17H,1-5H3;6-10H,1-5H3;6-9H,5,10H2,1-4H3;/q;;;;;;;;;;;;+1/b;;17-16+;;;;;;;;;;/t20-;;;;;;;;17-;;;;/m1.......0..../s1
InChIKeyQWTOVOKCSRAMOJ-NNQHXZNYSA-N
XLogP32.46
TPSA845.88 Ų
H-Bond Donors3
H-Bond Acceptors58
Rotatable Bonds54
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004221.80
LogP ≤ 532.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1058

Analyze sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one?
The IUPAC name of sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one (CID 160939391) is sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one.
What is the SMILES notation for sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one?
The canonical SMILES for sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one is CC(=O)/C(=C(\C(=O)O)c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1.CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1O.CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(=O)C(OCCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(=O)C(OCc2nccs2)=C1c1ccc(S(C)(=O)=O)cc1.CC1(C)OC(O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1.CCCOC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.CC[C@@]1(C)OC(=O)C(c2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.CC[C@]1(C)OC(=O)C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)OC2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.[Na+].
What is the InChIKey of sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one?
The InChIKey is QWTOVOKCSRAMOJ-NNQHXZNYSA-N. The full InChI is InChI=1S/C20H18F2O4S.C18H15ClN2O2S.C18H15ClO5S.C18H22O5S.C17H12F2O4S.C17H17NO5S2.C17H22O5S.C17H20O5S.C17H22O5S.C16H22O5S.2C16H20O5S.Na/c1-4-20(2)18(12-5-8-14(9-6-12)27(3,24)25)17(19(23)26-20)13-7-10-15(21)16(22)11-13;1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-11(20)16(12-5-9-15(10-6-12)25(2,23)24)17(18(21)22)13-3-7-14(19)8-4-13;1-18(2)15(13-6-8-14(9-7-13)24(3,20)21)16(17(19)23-18)22-11-10-12-4-5-12;1-24(21,22)14-4-2-10(3-5-14)15-9-23-17(20)16(15)11-6-12(18)8-13(19)7-11;1-17(2)14(11-4-6-12(7-5-11)25(3,20)21)15(16(19)23-17)22-10-13-18-8-9-24-13;2*1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11;1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20;2*1-10(2)20-14-13(16(3,4)21-15(14)17)11-6-8-12(9-7-11)22(5,18)19;1-5-10-20-14-13(16(2,3)21-15(14)17)11-6-8-12(9-7-11)22(4,18)19;/h5-11H,4H2,1-3H3;3-11H,1-2H3;3-10H,1-2H3,(H,21,22);6-9,12H,4-5,10-11H2,1-3H3;2-8H,9H2,1H3;4-9H,10H2,1-3H3;6-9,11,16,18H,4-5,10H2,1-3H3;6-9,11H,4-5,10H2,1-3H3;7-11H,6H2,1-5H3;6-10,15,17H,1-5H3;6-10H,1-5H3;6-9H,5,10H2,1-4H3;/q;;;;;;;;;;;;+1/b;;17-16+;;;;;;;;;;/t20-;;;;;;;;17-;;;;/m1.......0..../s1.
What are the key properties of sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one?
sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one has a molecular weight of 4221.80 g/mol, XLogP of 32.46, 54 rotatable bonds, 3 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;(Z)-2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4-oxopent-2-enoic acid;3-(2-cyclopropylethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol;3-(cyclopropylmethoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one;(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one;4-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-2H-furan-2-ol;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-propoxyfuran-2-one;5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(1,3-thiazol-2-ylmethoxy)furan-2-one;(5S)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxyfuran-2-one is sourced from PubChem (CID 160939391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).