[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate

C27H21ClF2N2O4S — CID 23114545

IUPAC[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1Cc1cc(F)ccc1F
InChIInChI=1S/C27H21ClF2N2O4S/c28-21-7-10-23(11-8-21)37(34,35)26-13-6-19(17-36-27(33)31-16-18-4-2-1-3-5-18)25(32-26)15-20-14-22(29)9-12-24(20)30/h1-14H,15-17H2,(H,31,33)
InChIKeyIYGFGCUYCQDVLK-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.86
Rot. Bonds8

About [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate

[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate (PubChem CID 23114545) has the molecular formula C27H21ClF2N2O4S and a molecular weight of 542.99 g/mol. Its IUPAC name is [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate
PubChem CID23114545
Molecular FormulaC27H21ClF2N2O4S
Molecular Weight542.99 g/mol
Exact Mass542.09
IUPAC Name[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1Cc1cc(F)ccc1F
InChIInChI=1S/C27H21ClF2N2O4S/c28-21-7-10-23(11-8-21)37(34,35)26-13-6-19(17-36-27(33)31-16-18-4-2-1-3-5-18)25(32-26)15-20-14-22(29)9-12-24(20)30/h1-14H,15-17H2,(H,31,33)
InChIKeyIYGFGCUYCQDVLK-UHFFFAOYSA-N
XLogP5.86
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate?
The IUPAC name of [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate (CID 23114545) is [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate.
What is the SMILES notation for [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate?
The canonical SMILES for [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate is O=C(NCc1ccccc1)OCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1Cc1cc(F)ccc1F.
What is the InChIKey of [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate?
The InChIKey is IYGFGCUYCQDVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N2O4S/c28-21-7-10-23(11-8-21)37(34,35)26-13-6-19(17-36-27(33)31-16-18-4-2-1-3-5-18)25(32-26)15-20-14-22(29)9-12-24(20)30/h1-14H,15-17H2,(H,31,33).
What are the key properties of [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate?
[6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate has a molecular weight of 542.99 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)sulfonyl-2-[(2,5-difluorophenyl)methyl]-3-pyridinyl]methyl N-benzylcarbamate is sourced from PubChem (CID 23114545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).