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

C24H20ClN3O5S — CID 129138658

IUPAC(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
SMILESCNS(=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/C24H20ClN3O5S/c1-27-34(31,32)20-19(15-5-3-2-4-6-15)24(16-9-7-14(12-26)8-10-16)23(30,22(20)29)21-18(33-24)11-17(25)13-28-21/h2-11,13,19-20,22,27,29-30H,1H3/t19-,20-,22-,23+,24+/m1/s1
InChIKeyBEUPBRCWWKQRKV-VEEZHQPXSA-N
MW497.96 g/mol
LogP2.16
Rot. Bonds4

About (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N-methyl-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-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (PubChem CID 129138658) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N-methyl-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-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
PubChem CID129138658
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Name(2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide
SMILESCNS(=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/C24H20ClN3O5S/c1-27-34(31,32)20-19(15-5-3-2-4-6-15)24(16-9-7-14(12-26)8-10-16)23(30,22(20)29)21-18(33-24)11-17(25)13-28-21/h2-11,13,19-20,22,27,29-30H,1H3/t19-,20-,22-,23+,24+/m1/s1
InChIKeyBEUPBRCWWKQRKV-VEEZHQPXSA-N
XLogP2.16
TPSA132.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N-methyl-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-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide (CID 129138658) is (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N-methyl-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-methyl-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-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is CNS(=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-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide?
The InChIKey is BEUPBRCWWKQRKV-VEEZHQPXSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-27-34(31,32)20-19(15-5-3-2-4-6-15)24(16-9-7-14(12-26)8-10-16)23(30,22(20)29)21-18(33-24)11-17(25)13-28-21/h2-11,13,19-20,22,27,29-30H,1H3/t19-,20-,22-,23+,24+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-10-chloro-6-(4-cyanophenyl)-2,3-dihydroxy-N-methyl-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-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide has a molecular weight of 497.96 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 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-methyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-sulfonamide is sourced from PubChem (CID 129138658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).