4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide

C22H23ClFNO4S — CID 130425133

IUPAC4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CC4CC(C3)C4(C)O)c2)ccc1F
InChIInChI=1S/C22H23ClFNO4S/c1-12-7-16(4-6-19(12)24)25-21(26)13-3-5-18(23)20(8-13)30(28,29)17-10-14-9-15(11-17)22(14,2)27/h3-8,14-15,17,27H,9-11H2,1-2H3,(H,25,26)
InChIKeyOFLQGGLVYLYMNQ-UHFFFAOYSA-N
MW451.95 g/mol
LogP4.36
Rot. Bonds4

About 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide

4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide (PubChem CID 130425133) has the molecular formula C22H23ClFNO4S and a molecular weight of 451.95 g/mol. Its IUPAC name is 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide
PubChem CID130425133
Molecular FormulaC22H23ClFNO4S
Molecular Weight451.95 g/mol
Exact Mass451.10
IUPAC Name4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CC4CC(C3)C4(C)O)c2)ccc1F
InChIInChI=1S/C22H23ClFNO4S/c1-12-7-16(4-6-19(12)24)25-21(26)13-3-5-18(23)20(8-13)30(28,29)17-10-14-9-15(11-17)22(14,2)27/h3-8,14-15,17,27H,9-11H2,1-2H3,(H,25,26)
InChIKeyOFLQGGLVYLYMNQ-UHFFFAOYSA-N
XLogP4.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 54.36
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
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 137409721
(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-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[[(5R)-8-hydroxy-8-(hydroxymethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
CID 166736072
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-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-[[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-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-3-[[9-hydroxy-9-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 138479998
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-3-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148607380

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide?
The IUPAC name of 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide (CID 130425133) is 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide.
What is the SMILES notation for 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide?
The canonical SMILES for 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide is Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)C3CC4CC(C3)C4(C)O)c2)ccc1F.
What is the InChIKey of 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide?
The InChIKey is OFLQGGLVYLYMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO4S/c1-12-7-16(4-6-19(12)24)25-21(26)13-3-5-18(23)20(8-13)30(28,29)17-10-14-9-15(11-17)22(14,2)27/h3-8,14-15,17,27H,9-11H2,1-2H3,(H,25,26).
What are the key properties of 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide?
4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide has a molecular weight of 451.95 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluoro-3-methylphenyl)-3-[(6-hydroxy-6-methyl-3-bicyclo[3.1.1]heptanyl)sulfonyl]benzamide is sourced from PubChem (CID 130425133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).