4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C23H20ClF3N2O4S — CID 130402335

IUPAC4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESN#CCC1(O)CC2CC[C@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C23H20ClF3N2O4S/c24-16-4-3-12(22(30)29-15-8-17(25)20(27)18(26)9-15)7-19(16)34(32,33)21-13-1-2-14(21)11-23(31,10-13)5-6-28/h3-4,7-9,13-14,21,31H,1-2,5,10-11H2,(H,29,30)/t13-,14?,21?,23?/m1/s1
InChIKeySJJMYPAMRBEOGI-DIJBFEKMSA-N
MW512.94 g/mol
LogP4.62
Rot. Bonds5

About 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402335) has the molecular formula C23H20ClF3N2O4S and a molecular weight of 512.94 g/mol. Its IUPAC name is 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130402335
Molecular FormulaC23H20ClF3N2O4S
Molecular Weight512.94 g/mol
Exact Mass512.08
IUPAC Name4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESN#CCC1(O)CC2CC[C@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C23H20ClF3N2O4S/c24-16-4-3-12(22(30)29-15-8-17(25)20(27)18(26)9-15)7-19(16)34(32,33)21-13-1-2-14(21)11-23(31,10-13)5-6-28/h3-4,7-9,13-14,21,31H,1-2,5,10-11H2,(H,29,30)/t13-,14?,21?,23?/m1/s1
InChIKeySJJMYPAMRBEOGI-DIJBFEKMSA-N
XLogP4.62
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.94
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-methylcarbamate
CID 138479822
4-chloro-3-[[(5S)-3-[(cyclopropylsulfonylamino)methyl]-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402394
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
4-chloro-3-[[(5S)-3-hydroxy-3-(2-hydroxyethoxymethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397596
4-chloro-3-[[3-(hydroxymethyl)-3-(methylideneamino)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 147456635
4-chloro-3-[[(2R,7R)-2-cyano-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130425401
[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
CID 130402221
4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402078
4-chloro-3-[[(1S,2S,7R)-2-ethynyl-2-hydroxy-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 167247007
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
4-chloro-3-[[3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402335) is 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is N#CCC1(O)CC2CC[C@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is SJJMYPAMRBEOGI-DIJBFEKMSA-N. The full InChI is InChI=1S/C23H20ClF3N2O4S/c24-16-4-3-12(22(30)29-15-8-17(25)20(27)18(26)9-15)7-19(16)34(32,33)21-13-1-2-14(21)11-23(31,10-13)5-6-28/h3-4,7-9,13-14,21,31H,1-2,5,10-11H2,(H,29,30)/t13-,14?,21?,23?/m1/s1.
What are the key properties of 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 512.94 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).