4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

C24H27ClF2N2O6S2 — CID 130402475

IUPAC4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
SMILESCc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CC4CCC(C3)C4(O)CNS(C)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C24H27ClF2N2O6S2/c1-13-20(8-7-19(26)22(13)27)29-23(30)14-3-6-18(25)21(9-14)37(34,35)17-10-15-4-5-16(11-17)24(15,31)12-28-36(2,32)33/h3,6-9,15-17,28,31H,4-5,10-12H2,1-2H3,(H,29,30)
InChIKeyQOKCYIDKGYDNGI-UHFFFAOYSA-N
MW577.07 g/mol
LogP3.42
Rot. Bonds7

About 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 130402475) has the molecular formula C24H27ClF2N2O6S2 and a molecular weight of 577.07 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
PubChem CID130402475
Molecular FormulaC24H27ClF2N2O6S2
Molecular Weight577.07 g/mol
Exact Mass576.10
IUPAC Name4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
SMILESCc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CC4CCC(C3)C4(O)CNS(C)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C24H27ClF2N2O6S2/c1-13-20(8-7-19(26)22(13)27)29-23(30)14-3-6-18(25)21(9-14)37(34,35)17-10-15-4-5-16(11-17)24(15,31)12-28-36(2,32)33/h3,6-9,15-17,28,31H,4-5,10-12H2,1-2H3,(H,29,30)
InChIKeyQOKCYIDKGYDNGI-UHFFFAOYSA-N
XLogP3.42
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.07
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
CID 167247002
4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148607380
(2S)-2-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methylamino]-3-methylbutanoic acid
CID 130402046
4-chloro-3-[[8-hydroxy-8-[(pyridin-3-ylsulfonylamino)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130424962
4-chloro-3-[[8-[(cyclopent-3-ene-1-carbonylamino)methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 142538094
4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736072
4-chloro-3-[[(5S)-8-hydroxy-8-(2-hydroxypropoxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170075836
4-chloro-3-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 159343994
(2R)-N-[[3-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-8-bicyclo[3.2.1]octanyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 146888465
4-chloro-3-[[8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 160615691

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The IUPAC name of 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 130402475) is 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.
What is the SMILES notation for 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The canonical SMILES for 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CC4CCC(C3)C4(O)CNS(C)(=O)=O)c2)ccc(F)c1F.
What is the InChIKey of 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The InChIKey is QOKCYIDKGYDNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N2O6S2/c1-13-20(8-7-19(26)22(13)27)29-23(30)14-3-6-18(25)21(9-14)37(34,35)17-10-15-4-5-16(11-17)24(15,31)12-28-36(2,32)33/h3,6-9,15-17,28,31H,4-5,10-12H2,1-2H3,(H,29,30).
What are the key properties of 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 577.07 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-difluoro-2-methylphenyl)-3-[[8-hydroxy-8-(methanesulfonamidomethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 130402475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).