(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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

C50H45Cl2N3O13S2 — CID 161108724

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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

(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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 161108724) has the molecular formula C50H45Cl2N3O13S2 and a molecular weight of 1030.96 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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
• PubChem CID: 161108724
• Molecular Formula: C50H45Cl2N3O13S2
• Molecular Weight: 1030.96 g/mol
• Exact Mass: 1029.18
• 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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
• SMILES: 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.CS(=O)(=O)c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1
• InChI: InChI=1S/C26H25ClN2O6S.C24H20ClNO7S/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;1-34(31,32)16-9-7-14(8-10-16)24-19(13-5-3-2-4-6-13)18(22(28)29)21(27)23(24,30)20-17(33-24)11-15(25)12-26-20/h4-14,20-21,23,30,32H,1-3H3;2-12,18-19,21,27,30H,1H3,(H,28,29)/t20-,21-,23-,25+,26+;18-,19-,21-,23+,24+/m11/s1
• InChIKey: UJKJMXGSYVHDOQ-TWOUKDJLSA-N
• XLogP: 4.95
• TPSA: 251.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.96
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?

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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 161108724) 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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?

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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is 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.CS(=O)(=O)c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?

The InChIKey is UJKJMXGSYVHDOQ-TWOUKDJLSA-N. The full InChI is InChI=1S/C26H25ClN2O6S.C24H20ClNO7S/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;1-34(31,32)16-9-7-14(8-10-16)24-19(13-5-3-2-4-6-13)18(22(28)29)21(27)23(24,30)20-17(33-24)11-15(25)12-26-20/h4-14,20-21,23,30,32H,1-3H3;2-12,18-19,21,27,30H,1H3,(H,28,29)/t20-,21-,23-,25+,26+;18-,19-,21-,23+,24+/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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?

(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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 1030.96 g/mol, XLogP of 4.95, 8 rotatable bonds, 5 hydrogen bond donors, and 14 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;(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 161108724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).