2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide

C29H28ClF2NO4S — CID 148730406

IUPAC2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide
SMILESCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3ccc(F)c(F)c3)c(Cc3ccccc3)cc1Cl)C2
InChIInChI=1S/C29H28ClF2NO4S/c1-29(35)19-7-8-20(29)14-22(13-19)38(36,37)27-16-23(28(34)33-21-9-10-25(31)26(32)15-21)18(12-24(27)30)11-17-5-3-2-4-6-17/h2-6,9-10,12,15-16,19-20,22,35H,7-8,11,13-14H2,1H3,(H,33,34)
InChIKeyOAVRUAPOOLOMRR-UHFFFAOYSA-N
MW560.06 g/mol
LogP6.17
Rot. Bonds6

About 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide

2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide (PubChem CID 148730406) has the molecular formula C29H28ClF2NO4S and a molecular weight of 560.06 g/mol. Its IUPAC name is 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide.

Molecular Properties

Compound Name2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide
PubChem CID148730406
Molecular FormulaC29H28ClF2NO4S
Molecular Weight560.06 g/mol
Exact Mass559.14
IUPAC Name2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide
SMILESCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3ccc(F)c(F)c3)c(Cc3ccccc3)cc1Cl)C2
InChIInChI=1S/C29H28ClF2NO4S/c1-29(35)19-7-8-20(29)14-22(13-19)38(36,37)27-16-23(28(34)33-21-9-10-25(31)26(32)15-21)18(12-24(27)30)11-17-5-3-2-4-6-17/h2-6,9-10,12,15-16,19-20,22,35H,7-8,11,13-14H2,1H3,(H,33,34)
InChIKeyOAVRUAPOOLOMRR-UHFFFAOYSA-N
XLogP6.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.06
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
CID 130425464
N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide
CID 130402084
4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide
CID 130425133
(3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid
CID 174096161
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
4-chloro-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
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-[[8-[(1R,2R)-1,2-dihydroxypropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148909229
4-chloro-3-[[(1S,5R)-8-(1,2-dihydroxypropyl)-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170079595
4-chloro-N-(3,4-difluorophenyl)-3-[[8-[2-(3-fluoro-2-pyridinyl)-1,2-dihydroxyethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 142538145
(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-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-6-methyl-8-(2-oxopropanoyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736020

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide?
The IUPAC name of 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide (CID 148730406) is 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide.
What is the SMILES notation for 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide?
The canonical SMILES for 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide is CC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3ccc(F)c(F)c3)c(Cc3ccccc3)cc1Cl)C2.
What is the InChIKey of 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide?
The InChIKey is OAVRUAPOOLOMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2NO4S/c1-29(35)19-7-8-20(29)14-22(13-19)38(36,37)27-16-23(28(34)33-21-9-10-25(31)26(32)15-21)18(12-24(27)30)11-17-5-3-2-4-6-17/h2-6,9-10,12,15-16,19-20,22,35H,7-8,11,13-14H2,1H3,(H,33,34).
What are the key properties of 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide?
2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide has a molecular weight of 560.06 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide is sourced from PubChem (CID 148730406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).