4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile

C24H19ClN2O5S — CID 129138982

IUPAC4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESCS(=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/C24H19ClN2O5S/c1-33(30,31)20-19(15-5-3-2-4-6-15)24(16-9-7-14(12-26)8-10-16)23(29,22(20)28)21-18(32-24)11-17(25)13-27-21/h2-11,13,19-20,22,28-29H,1H3/t19-,20-,22-,23+,24+/m1/s1
InChIKeyKXCNDQQWXQYPFV-VEEZHQPXSA-N
MW482.95 g/mol
LogP2.65
Rot. Bonds3

About 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile

4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (PubChem CID 129138982) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
PubChem CID129138982
Molecular FormulaC24H19ClN2O5S
Molecular Weight482.95 g/mol
Exact Mass482.07
IUPAC Name4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESCS(=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/C24H19ClN2O5S/c1-33(30,31)20-19(15-5-3-2-4-6-15)24(16-9-7-14(12-26)8-10-16)23(29,22(20)28)21-18(32-24)11-17(25)13-27-21/h2-11,13,19-20,22,28-29H,1H3/t19-,20-,22-,23+,24+/m1/s1
InChIKeyKXCNDQQWXQYPFV-VEEZHQPXSA-N
XLogP2.65
TPSA120.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (CID 129138982) is 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is CS(=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 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The InChIKey is KXCNDQQWXQYPFV-VEEZHQPXSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c1-33(30,31)20-19(15-5-3-2-4-6-15)24(16-9-7-14(12-26)8-10-16)23(29,22(20)28)21-18(32-24)11-17(25)13-27-21/h2-11,13,19-20,22,28-29H,1H3/t19-,20-,22-,23+,24+/m1/s1.
What are the key properties of 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile has a molecular weight of 482.95 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-4-methylsulfonyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).