(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

C17H17ClF3NO5S — CID 66918681

IUPAC(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C17H17ClF3NO5S/c18-13-5-9(19)1-2-14(13)28(26,27)10-6-11(12(7-10)16(24)25)15(23)22-4-3-17(20,21)8-22/h1-2,5,10-12H,3-4,6-8H2,(H,24,25)/t10-,11+,12+/m0/s1
InChIKeyNHTFDMFTRDSFKV-QJPTWQEYSA-N
MW439.84 g/mol
LogP2.60
Rot. Bonds4

About (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 66918681) has the molecular formula C17H17ClF3NO5S and a molecular weight of 439.84 g/mol. Its IUPAC name is (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID66918681
Molecular FormulaC17H17ClF3NO5S
Molecular Weight439.84 g/mol
Exact Mass439.05
IUPAC Name(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C17H17ClF3NO5S/c18-13-5-9(19)1-2-14(13)28(26,27)10-6-11(12(7-10)16(24)25)15(23)22-4-3-17(20,21)8-22/h1-2,5,10-12H,3-4,6-8H2,(H,24,25)/t10-,11+,12+/m0/s1
InChIKeyNHTFDMFTRDSFKV-QJPTWQEYSA-N
XLogP2.60
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 87576182
(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 68792165
[(1R,3R)-3-(4-bromo-2-chlorophenyl)sulfonylcyclopentyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 90105431
1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone
CID 90106565
(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-[(6-chloro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylic acid
CID 87576864
(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68794644
4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)-N-(1-methylcyclopropyl)cyclopentane-1-carboxamide
CID 91452702
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 68500139
(1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 66918632
2-(3,3-difluoropyrrolidine-1-carbonyl)-N-(1-methylcyclopropyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carboxamide
CID 91173731
2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(6-methylpyridazin-3-yl)sulfonylcyclopentane-1-carbaldehyde
CID 91015327
4-(2-chloro-4-fluorophenyl)sulfonylpiperidine
CID 170075092

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 66918681) is (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is NHTFDMFTRDSFKV-QJPTWQEYSA-N. The full InChI is InChI=1S/C17H17ClF3NO5S/c18-13-5-9(19)1-2-14(13)28(26,27)10-6-11(12(7-10)16(24)25)15(23)22-4-3-17(20,21)8-22/h1-2,5,10-12H,3-4,6-8H2,(H,24,25)/t10-,11+,12+/m0/s1.
What are the key properties of (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 439.84 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).