2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene

C21H24ClFO2S — CID 159651416

IUPAC2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
SMILESC[C@@H](CC1CC[C@@H](c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFO2S/c1-14(17-7-10-21(23)20(22)13-17)11-15-3-4-18(12-15)16-5-8-19(9-6-16)26(2,24)25/h5-10,13-15,18H,3-4,11-12H2,1-2H3/t14-,15?,18+/m0/s1
InChIKeyMRPRGKWBXLDBNL-YWQITRNNSA-N
MW394.94 g/mol
LogP5.96
Rot. Bonds5

About 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene

2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene (PubChem CID 159651416) has the molecular formula C21H24ClFO2S and a molecular weight of 394.94 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
PubChem CID159651416
Molecular FormulaC21H24ClFO2S
Molecular Weight394.94 g/mol
Exact Mass394.12
IUPAC Name2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
SMILESC[C@@H](CC1CC[C@@H](c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFO2S/c1-14(17-7-10-21(23)20(22)13-17)11-15-3-4-18(12-15)16-5-8-19(9-6-16)26(2,24)25/h5-10,13-15,18H,3-4,11-12H2,1-2H3/t14-,15?,18+/m0/s1
InChIKeyMRPRGKWBXLDBNL-YWQITRNNSA-N
XLogP5.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.94
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 75298644
1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
CID 158069261
(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 91241022
4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]quinoline
CID 157330811
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid
CID 160600941
5-[4-[(1R,3R)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]phenyl]-4-oxopentane-1-sulfonamide
CID 161066951
1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
CID 147328914
1-chloro-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 58698353
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 81145628
1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one
CID 147635890

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene (CID 159651416) is 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene is C[C@@H](CC1CC[C@@H](c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene?
The InChIKey is MRPRGKWBXLDBNL-YWQITRNNSA-N. The full InChI is InChI=1S/C21H24ClFO2S/c1-14(17-7-10-21(23)20(22)13-17)11-15-3-4-18(12-15)16-5-8-19(9-6-16)26(2,24)25/h5-10,13-15,18H,3-4,11-12H2,1-2H3/t14-,15?,18+/m0/s1.
What are the key properties of 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene?
2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene has a molecular weight of 394.94 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene is sourced from PubChem (CID 159651416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).