4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C23H23ClF3NO3S — CID 137409721

IUPAC4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1(C)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
InChIInChI=1S/C23H23ClF3NO3S/c1-23(2)13-4-5-14(23)9-16(8-13)32(30,31)20-7-12(3-6-17(20)24)22(29)28-15-10-18(25)21(27)19(26)11-15/h3,6-7,10-11,13-14,16H,4-5,8-9H2,1-2H3,(H,28,29)/t13-,14?,16?/m0/s1
InChIKeyVFLXQUSXKXPROI-HLIUYOAVSA-N
MW485.96 g/mol
LogP6.00
Rot. Bonds4

About 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 137409721) has the molecular formula C23H23ClF3NO3S and a molecular weight of 485.96 g/mol. Its IUPAC name is 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID137409721
Molecular FormulaC23H23ClF3NO3S
Molecular Weight485.96 g/mol
Exact Mass485.10
IUPAC Name4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1(C)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
InChIInChI=1S/C23H23ClF3NO3S/c1-23(2)13-4-5-14(23)9-16(8-13)32(30,31)20-7-12(3-6-17(20)24)22(29)28-15-10-18(25)21(27)19(26)11-15/h3,6-7,10-11,13-14,16H,4-5,8-9H2,1-2H3,(H,28,29)/t13-,14?,16?/m0/s1
InChIKeyVFLXQUSXKXPROI-HLIUYOAVSA-N
XLogP6.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(5S)-8-hydroxy-8-(2-methylsulfonylethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 148607380
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-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397618
4-chloro-3-[[8-hydroxy-8-(6-methyl-3-pyridinyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402463
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-[[8-hydroxy-8-[(E)-3-oxohex-4-enyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 159343994
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-(1-methylpiperidin-4-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397526
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-[3-(3,4-dihydroxycyclopentyl)-3-oxopropyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 160615691

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 137409721) is 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is CC1(C)C2CC[C@H]1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.
What is the InChIKey of 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is VFLXQUSXKXPROI-HLIUYOAVSA-N. The full InChI is InChI=1S/C23H23ClF3NO3S/c1-23(2)13-4-5-14(23)9-16(8-13)32(30,31)20-7-12(3-6-17(20)24)22(29)28-15-10-18(25)21(27)19(26)11-15/h3,6-7,10-11,13-14,16H,4-5,8-9H2,1-2H3,(H,28,29)/t13-,14?,16?/m0/s1.
What are the key properties of 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 485.96 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(5S)-8,8-dimethyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 137409721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).