4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

C23H23ClF3NO5S — CID 166736072

IUPAC4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(C(F)F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC[C@H](C2)C3(O)CO)c1
InChIInChI=1S/C23H23ClF3NO5S/c24-18-5-1-12(22(30)28-15-4-6-19(25)17(10-15)21(26)27)7-20(18)34(32,33)16-8-13-2-3-14(9-16)23(13,31)11-29/h1,4-7,10,13-14,16,21,29,31H,2-3,8-9,11H2,(H,28,30)/t13-,14?,16?,23?/m1/s1
InChIKeySAQYDVJAPBTKHH-WEWQGQNKSA-N
MW517.95 g/mol
LogP4.35
Rot. Bonds6

About 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 166736072) has the molecular formula C23H23ClF3NO5S and a molecular weight of 517.95 g/mol. Its IUPAC name is 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
PubChem CID166736072
Molecular FormulaC23H23ClF3NO5S
Molecular Weight517.95 g/mol
Exact Mass517.09
IUPAC Name4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(C(F)F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC[C@H](C2)C3(O)CO)c1
InChIInChI=1S/C23H23ClF3NO5S/c24-18-5-1-12(22(30)28-15-4-6-19(25)17(10-15)21(26)27)7-20(18)34(32,33)16-8-13-2-3-14(9-16)23(13,31)11-29/h1,4-7,10,13-14,16,21,29,31H,2-3,8-9,11H2,(H,28,30)/t13-,14?,16?,23?/m1/s1
InChIKeySAQYDVJAPBTKHH-WEWQGQNKSA-N
XLogP4.35
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
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-hydroxy-8-(2-hydroxypropoxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 170075836
4-chloro-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148607380
4-chloro-3-[[(5R,6S,8R)-8-hydroxy-8-(hydroxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 154959406
4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide
CID 130425133
4-chloro-3-[[(5S)-8-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 149138550
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
(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
(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-[[8-hydroxy-8-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 142538102

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The IUPAC name of 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 166736072) is 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is O=C(Nc1ccc(F)c(C(F)F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC[C@H](C2)C3(O)CO)c1.
What is the InChIKey of 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
The InChIKey is SAQYDVJAPBTKHH-WEWQGQNKSA-N. The full InChI is InChI=1S/C23H23ClF3NO5S/c24-18-5-1-12(22(30)28-15-4-6-19(25)17(10-15)21(26)27)7-20(18)34(32,33)16-8-13-2-3-14(9-16)23(13,31)11-29/h1,4-7,10,13-14,16,21,29,31H,2-3,8-9,11H2,(H,28,30)/t13-,14?,16?,23?/m1/s1.
What are the key properties of 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?
4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 517.95 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 166736072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).