4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide

C21H20ClF2NO5S — CID 130425464

IUPAC4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC(C2)C3(O)CO)c1
InChIInChI=1S/C21H20ClF2NO5S/c22-16-3-1-11(20(27)25-14-2-4-17(23)18(24)9-14)5-19(16)31(29,30)15-7-12-6-13(8-15)21(12,28)10-26/h1-5,9,12-13,15,26,28H,6-8,10H2,(H,25,27)
InChIKeyXGUCFWPXIMLKAT-UHFFFAOYSA-N
MW471.91 g/mol
LogP3.17
Rot. Bonds5

About 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide

4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide (PubChem CID 130425464) has the molecular formula C21H20ClF2NO5S and a molecular weight of 471.91 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
PubChem CID130425464
Molecular FormulaC21H20ClF2NO5S
Molecular Weight471.91 g/mol
Exact Mass471.07
IUPAC Name4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC(C2)C3(O)CO)c1
InChIInChI=1S/C21H20ClF2NO5S/c22-16-3-1-11(20(27)25-14-2-4-17(23)18(24)9-14)5-19(16)31(29,30)15-7-12-6-13(8-15)21(12,28)10-26/h1-5,9,12-13,15,26,28H,6-8,10H2,(H,25,27)
InChIKeyXGUCFWPXIMLKAT-UHFFFAOYSA-N
XLogP3.17
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
(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-[[(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-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-hydroxy-8-[[(3-hydroxycyclobutanecarbonyl)amino]methyl]-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736055
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
4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 167246652
4-chloro-N-(3,4-difluorophenyl)-3-[[(6S,8R)-8-[[(2R,3R)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736308
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 130425355
4-chloro-N-(3,4-difluorophenyl)-3-[[8-[(S)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 163621604

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide?
The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide (CID 130425464) is 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide.
What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide?
The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide is O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC(C2)C3(O)CO)c1.
What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide?
The InChIKey is XGUCFWPXIMLKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2NO5S/c22-16-3-1-11(20(27)25-14-2-4-17(23)18(24)9-14)5-19(16)31(29,30)15-7-12-6-13(8-15)21(12,28)10-26/h1-5,9,12-13,15,26,28H,6-8,10H2,(H,25,27).
What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide?
4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide has a molecular weight of 471.91 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-difluorophenyl)-3-[[6-hydroxy-6-(hydroxymethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide is sourced from PubChem (CID 130425464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).