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

C28H20ClN3O5S — CID 129138472

IUPAC4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESN#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](S(=O)(=O)c2ccccn2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H20ClN3O5S/c29-20-14-21-25(32-16-20)27(34)26(33)24(38(35,36)22-8-4-5-13-31-22)23(18-6-2-1-3-7-18)28(27,37-21)19-11-9-17(15-30)10-12-19/h1-14,16,23-24,26,33-34H/t23-,24-,26-,27+,28+/m1/s1
InChIKeyBZDFPDGRSWAEEY-VBHOFJLSSA-N
MW546.00 g/mol
LogP3.48
Rot. Bonds4

About 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-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-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (PubChem CID 129138472) has the molecular formula C28H20ClN3O5S and a molecular weight of 546.00 g/mol. Its IUPAC name is 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-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-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
PubChem CID129138472
Molecular FormulaC28H20ClN3O5S
Molecular Weight546.00 g/mol
Exact Mass545.08
IUPAC Name4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESN#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](S(=O)(=O)c2ccccn2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C28H20ClN3O5S/c29-20-14-21-25(32-16-20)27(34)26(33)24(38(35,36)22-8-4-5-13-31-22)23(18-6-2-1-3-7-18)28(27,37-21)19-11-9-17(15-30)10-12-19/h1-14,16,23-24,26,33-34H/t23-,24-,26-,27+,28+/m1/s1
InChIKeyBZDFPDGRSWAEEY-VBHOFJLSSA-N
XLogP3.48
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-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-5-phenyl-4-pyridin-2-ylsulfonyl-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-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (CID 129138472) is 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-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-5-phenyl-4-pyridin-2-ylsulfonyl-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-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)[C@H](O)[C@H](S(=O)(=O)c2ccccn2)[C@H]3c2ccccc2)cc1.
What is the InChIKey of 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The InChIKey is BZDFPDGRSWAEEY-VBHOFJLSSA-N. The full InChI is InChI=1S/C28H20ClN3O5S/c29-20-14-21-25(32-16-20)27(34)26(33)24(38(35,36)22-8-4-5-13-31-22)23(18-6-2-1-3-7-18)28(27,37-21)19-11-9-17(15-30)10-12-19/h1-14,16,23-24,26,33-34H/t23-,24-,26-,27+,28+/m1/s1.
What are the key properties of 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-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-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile has a molecular weight of 546.00 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-4-pyridin-2-ylsulfonyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).