(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide

C25H22ClN3O5S — CID 129138463

IUPAC(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
SMILESCN(C)S(=O)(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H22ClN3O5S/c1-29(2)35(32,33)21-20(16-6-4-3-5-7-16)25(17-10-8-15(13-27)9-11-17)24(31,23(21)30)22-19(34-25)12-18(26)14-28-22/h3-12,14,20-21,23,30-31H,1-2H3/t20-,21-,23-,24+,25+/m1/s1
InChIKeyQOSPHQJNBMAERI-XUSKWMGMSA-N
MW511.99 g/mol
LogP2.50
Rot. Bonds4

About (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide

(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (PubChem CID 129138463) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
PubChem CID129138463
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC Name(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
SMILESCN(C)S(=O)(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H22ClN3O5S/c1-29(2)35(32,33)21-20(16-6-4-3-5-7-16)25(17-10-8-15(13-27)9-11-17)24(31,23(21)30)22-19(34-25)12-18(26)14-28-22/h3-12,14,20-21,23,30-31H,1-2H3/t20-,21-,23-,24+,25+/m1/s1
InChIKeyQOSPHQJNBMAERI-XUSKWMGMSA-N
XLogP2.50
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The IUPAC name of (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (CID 129138463) is (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide.
What is the SMILES notation for (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The canonical SMILES for (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is CN(C)S(=O)(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The InChIKey is QOSPHQJNBMAERI-XUSKWMGMSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-29(2)35(32,33)21-20(16-6-4-3-5-7-16)25(17-10-8-15(13-27)9-11-17)24(31,23(21)30)22-19(34-25)12-18(26)14-28-22/h3-12,14,20-21,23,30-31H,1-2H3/t20-,21-,23-,24+,25+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide has a molecular weight of 511.99 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is sourced from PubChem (CID 129138463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).