(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde

C106H91Cl5N6O29S5 — CID 158193534

About (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde

(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde (PubChem CID 158193534) has the molecular formula C106H91Cl5N6O29S5 and a molecular weight of 2250.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde
• PubChem CID: 158193534
• Molecular Formula: C106H91Cl5N6O29S5
• Molecular Weight: 2250.51 g/mol
• Exact Mass: 2246.29
• IUPAC Name: (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde
• SMILES: CC(=O)c1ncc(Cl)cc1O.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)C2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.CS(=O)(=O)c1ccc(-c2oc3cc(Cl)cnc3c(=O)c2O)cc1.CS(=O)(=O)c1ccc(/C=C/C(=O)c2ncc(Cl)cc2O)cc1.CS(=O)(=O)c1ccc(C=O)cc1
• InChI: InChI=1S/C26H25ClN2O6S.C25H20ClNO7S.C15H10ClNO5S.C15H12ClNO4S.C10H10O2.C8H8O3S.C7H6ClNO2/c1-29(2)24(31)20-21(15-7-5-4-6-8-15)26(16-9-11-18(12-10-16)36(3,33)34)25(32,23(20)30)22-19(35-26)13-17(27)14-28-22;1-33-22(28)20-19(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)23(29)24(20,30)21-18(34-25)12-16(26)13-27-21;1-23(20,21)10-4-2-8(3-5-10)15-14(19)13(18)12-11(22-15)6-9(16)7-17-12;1-22(20,21)12-5-2-10(3-6-12)4-7-13(18)15-14(19)8-11(16)9-17-15;1-12-10(11)8-7-9-5-3-2-4-6-9;1-12(10,11)8-4-2-7(6-9)3-5-8;1-4(10)7-6(11)2-5(8)3-9-7/h4-14,20-21,23,30,32H,1-3H3;3-13,19-20,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;2-6H,1H3;2-3,11H,1H3/b;;;7-4+;8-7+;;/t20-,21-,23-,25+,26+;19?,20?,24-,25?;;;;;/m11...../s1
• InChIKey: GABDVYLYCAWALJ-SMLYFVOCSA-N
• XLogP: 15.02
• TPSA: 546.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2250.51
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde?

The IUPAC name of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde (CID 158193534) is (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde.

What is the SMILES notation for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde?

The canonical SMILES for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde is CC(=O)c1ncc(Cl)cc1O.CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1.COC(=O)/C=C/c1ccccc1.COC(=O)C1C(c2ccccc2)C2(c3ccc(S(C)(=O)=O)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.CS(=O)(=O)c1ccc(-c2oc3cc(Cl)cnc3c(=O)c2O)cc1.CS(=O)(=O)c1ccc(/C=C/C(=O)c2ncc(Cl)cc2O)cc1.CS(=O)(=O)c1ccc(C=O)cc1.

What is the InChIKey of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde?

The InChIKey is GABDVYLYCAWALJ-SMLYFVOCSA-N. The full InChI is InChI=1S/C26H25ClN2O6S.C25H20ClNO7S.C15H10ClNO5S.C15H12ClNO4S.C10H10O2.C8H8O3S.C7H6ClNO2/c1-29(2)24(31)20-21(15-7-5-4-6-8-15)26(16-9-11-18(12-10-16)36(3,33)34)25(32,23(20)30)22-19(35-26)13-17(27)14-28-22;1-33-22(28)20-19(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)23(29)24(20,30)21-18(34-25)12-16(26)13-27-21;1-23(20,21)10-4-2-8(3-5-10)15-14(19)13(18)12-11(22-15)6-9(16)7-17-12;1-22(20,21)12-5-2-10(3-6-12)4-7-13(18)15-14(19)8-11(16)9-17-15;1-12-10(11)8-7-9-5-3-2-4-6-9;1-12(10,11)8-4-2-7(6-9)3-5-8;1-4(10)7-6(11)2-5(8)3-9-7/h4-14,20-21,23,30,32H,1-3H3;3-13,19-20,30H,1-2H3;2-7,19H,1H3;2-9,19H,1H3;2-8H,1H3;2-6H,1H3;2-3,11H,1H3/b;;;7-4+;8-7+;;/t20-,21-,23-,25+,26+;19?,20?,24-,25?;;;;;/m11...../s1.

What are the key properties of (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde?

(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde has a molecular weight of 2250.51 g/mol, XLogP of 15.02, 19 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide;7-chloro-3-hydroxy-2-(4-methylsulfonylphenyl)pyrano[3,2-b]pyridin-4-one;1-(5-chloro-3-hydroxy-2-pyridinyl)ethanone;(E)-1-(5-chloro-3-hydroxy-2-pyridinyl)-3-(4-methylsulfonylphenyl)prop-2-en-1-one;methyl (1R)-5-chloro-1-hydroxy-9-(4-methylsulfonylphenyl)-12-oxo-10-phenyl-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate;methyl (E)-3-phenylprop-2-enoate;4-methylsulfonylbenzaldehyde is sourced from PubChem (CID 158193534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).