2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid

C146H166Cl3N15O30S8 — CID 159381319

IUPAC2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid
SMILESCCCc1ccc(CNc2ccc(OC)cc2N)cc1.CCCc1ccc(CNc2ccc(OC)cc2[N+](=O)[O-])cc1.CCCc1ccc(S(=O)(=O)n2c(=S)[nH]c3cc(OC)ccc32)cc1.CCCc1ccc(S(=O)(=O)n2c(S(=O)Cc3ncc(C)c(OC)c3C)nc3cc(OC)ccc32)cc1.CCCc1ccc(S(=O)(=O)n2c(SCc3ncc(C)c(OC)c3C)nc3cc(OC)ccc32)cc1.COc1c(C)cnc(CCl)c1C.COc1ccc(N)c([N+](=O)[O-])c1.O=C(O)CCc1ccc(S(=O)(=O)Cl)cc1.O=C(O)CCc1ccc(S(=O)(=O)Cl)cc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C26H29N3O5S2.C26H29N3O4S2.C17H18N2O3S2.C17H20N2O3.C17H22N2O.C9H12ClNO.2C9H9ClO4S.C9H10O2.C7H8N2O3/c1-6-7-19-8-11-21(12-9-19)36(31,32)29-24-13-10-20(33-4)14-22(24)28-26(29)35(30)16-23-18(3)25(34-5)17(2)15-27-23;1-6-7-19-8-11-21(12-9-19)35(30,31)29-24-13-10-20(32-4)14-22(24)28-26(29)34-16-23-18(3)25(33-5)17(2)15-27-23;1-3-4-12-5-8-14(9-6-12)24(20,21)19-16-10-7-13(22-2)11-15(16)18-17(19)23;1-3-4-13-5-7-14(8-6-13)12-18-16-10-9-15(22-2)11-17(16)19(20)21;1-3-4-13-5-7-14(8-6-13)12-19-17-10-9-15(20-2)11-16(17)18;1-6-5-11-8(4-10)7(2)9(6)12-3;2*10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12;10-9(11)7-6-8-4-2-1-3-5-8;1-12-5-2-3-6(8)7(4-5)9(10)11/h8-15H,6-7,16H2,1-5H3;8-15H,6-7,16H2,1-5H3;5-11H,3-4H2,1-2H3,(H,18,23);5-11,18H,3-4,12H2,1-2H3;5-11,19H,3-4,12,18H2,1-2H3;5H,4H2,1-3H3;2*1-2,4-5H,3,6H2,(H,11,12);1-5H,6-7H2,(H,10,11);2-4H,8H2,1H3
InChIKeyLKYFFKOYUVKQKU-UHFFFAOYSA-N
MW2973.90 g/mol
LogP30.61
Rot. Bonds51

About 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid

2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid (PubChem CID 159381319) has the molecular formula C146H166Cl3N15O30S8 and a molecular weight of 2973.90 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid
PubChem CID159381319
Molecular FormulaC146H166Cl3N15O30S8
Molecular Weight2973.90 g/mol
Exact Mass2969.88
IUPAC Name2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid
SMILESCCCc1ccc(CNc2ccc(OC)cc2N)cc1.CCCc1ccc(CNc2ccc(OC)cc2[N+](=O)[O-])cc1.CCCc1ccc(S(=O)(=O)n2c(=S)[nH]c3cc(OC)ccc32)cc1.CCCc1ccc(S(=O)(=O)n2c(S(=O)Cc3ncc(C)c(OC)c3C)nc3cc(OC)ccc32)cc1.CCCc1ccc(S(=O)(=O)n2c(SCc3ncc(C)c(OC)c3C)nc3cc(OC)ccc32)cc1.COc1c(C)cnc(CCl)c1C.COc1ccc(N)c([N+](=O)[O-])c1.O=C(O)CCc1ccc(S(=O)(=O)Cl)cc1.O=C(O)CCc1ccc(S(=O)(=O)Cl)cc1.O=C(O)CCc1ccccc1
InChIInChI=1S/C26H29N3O5S2.C26H29N3O4S2.C17H18N2O3S2.C17H20N2O3.C17H22N2O.C9H12ClNO.2C9H9ClO4S.C9H10O2.C7H8N2O3/c1-6-7-19-8-11-21(12-9-19)36(31,32)29-24-13-10-20(33-4)14-22(24)28-26(29)35(30)16-23-18(3)25(34-5)17(2)15-27-23;1-6-7-19-8-11-21(12-9-19)35(30,31)29-24-13-10-20(32-4)14-22(24)28-26(29)34-16-23-18(3)25(33-5)17(2)15-27-23;1-3-4-12-5-8-14(9-6-12)24(20,21)19-16-10-7-13(22-2)11-15(16)18-17(19)23;1-3-4-13-5-7-14(8-6-13)12-18-16-10-9-15(22-2)11-17(16)19(20)21;1-3-4-13-5-7-14(8-6-13)12-19-17-10-9-15(20-2)11-16(17)18;1-6-5-11-8(4-10)7(2)9(6)12-3;2*10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12;10-9(11)7-6-8-4-2-1-3-5-8;1-12-5-2-3-6(8)7(4-5)9(10)11/h8-15H,6-7,16H2,1-5H3;8-15H,6-7,16H2,1-5H3;5-11H,3-4H2,1-2H3,(H,18,23);5-11,18H,3-4,12H2,1-2H3;5-11,19H,3-4,12,18H2,1-2H3;5H,4H2,1-3H3;2*1-2,4-5H,3,6H2,(H,11,12);1-5H,6-7H2,(H,10,11);2-4H,8H2,1H3
InChIKeyLKYFFKOYUVKQKU-UHFFFAOYSA-N
XLogP30.61
TPSA640.15 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds51
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002973.90
LogP ≤ 530.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid?
The IUPAC name of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid (CID 159381319) is 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid.
What is the SMILES notation for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid?
The canonical SMILES for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid is CCCc1ccc(CNc2ccc(OC)cc2N)cc1.CCCc1ccc(CNc2ccc(OC)cc2[N+](=O)[O-])cc1.CCCc1ccc(S(=O)(=O)n2c(=S)[nH]c3cc(OC)ccc32)cc1.CCCc1ccc(S(=O)(=O)n2c(S(=O)Cc3ncc(C)c(OC)c3C)nc3cc(OC)ccc32)cc1.CCCc1ccc(S(=O)(=O)n2c(SCc3ncc(C)c(OC)c3C)nc3cc(OC)ccc32)cc1.COc1c(C)cnc(CCl)c1C.COc1ccc(N)c([N+](=O)[O-])c1.O=C(O)CCc1ccc(S(=O)(=O)Cl)cc1.O=C(O)CCc1ccc(S(=O)(=O)Cl)cc1.O=C(O)CCc1ccccc1.
What is the InChIKey of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid?
The InChIKey is LKYFFKOYUVKQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S2.C26H29N3O4S2.C17H18N2O3S2.C17H20N2O3.C17H22N2O.C9H12ClNO.2C9H9ClO4S.C9H10O2.C7H8N2O3/c1-6-7-19-8-11-21(12-9-19)36(31,32)29-24-13-10-20(33-4)14-22(24)28-26(29)35(30)16-23-18(3)25(34-5)17(2)15-27-23;1-6-7-19-8-11-21(12-9-19)35(30,31)29-24-13-10-20(32-4)14-22(24)28-26(29)34-16-23-18(3)25(33-5)17(2)15-27-23;1-3-4-12-5-8-14(9-6-12)24(20,21)19-16-10-7-13(22-2)11-15(16)18-17(19)23;1-3-4-13-5-7-14(8-6-13)12-18-16-10-9-15(22-2)11-17(16)19(20)21;1-3-4-13-5-7-14(8-6-13)12-19-17-10-9-15(20-2)11-16(17)18;1-6-5-11-8(4-10)7(2)9(6)12-3;2*10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12;10-9(11)7-6-8-4-2-1-3-5-8;1-12-5-2-3-6(8)7(4-5)9(10)11/h8-15H,6-7,16H2,1-5H3;8-15H,6-7,16H2,1-5H3;5-11H,3-4H2,1-2H3,(H,18,23);5-11,18H,3-4,12H2,1-2H3;5-11,19H,3-4,12,18H2,1-2H3;5H,4H2,1-3H3;2*1-2,4-5H,3,6H2,(H,11,12);1-5H,6-7H2,(H,10,11);2-4H,8H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid?
2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid has a molecular weight of 2973.90 g/mol, XLogP of 30.61, 51 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methoxy-3,5-dimethylpyridine;bis(3-(4-chlorosulfonylphenyl)propanoic acid);5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(4-propylphenyl)sulfonylbenzimidazole;5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1-(4-propylphenyl)sulfonylbenzimidazole;4-methoxy-2-nitroaniline;4-methoxy-2-nitro-N-[(4-propylphenyl)methyl]aniline;4-methoxy-1-N-[(4-propylphenyl)methyl]benzene-1,2-diamine;6-methoxy-3-(4-propylphenyl)sulfonyl-1H-benzimidazole-2-thione;3-phenylpropanoic acid is sourced from PubChem (CID 159381319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).