[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone

C18H17ClFNO4S — CID 97236322

IUPAC[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClFNO4S/c1-25-13-6-4-12(5-7-13)18(22)17-3-2-10-21(17)26(23,24)14-8-9-16(20)15(19)11-14/h4-9,11,17H,2-3,10H2,1H3/t17-/m0/s1
InChIKeyKGURHYNVRCVWBK-KRWDZBQOSA-N
MW397.86 g/mol
LogP3.52
Rot. Bonds5

About [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone

[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 97236322) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
PubChem CID97236322
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H17ClFNO4S/c1-25-13-6-4-12(5-7-13)18(22)17-3-2-10-21(17)26(23,24)14-8-9-16(20)15(19)11-14/h4-9,11,17H,2-3,10H2,1H3/t17-/m0/s1
InChIKeyKGURHYNVRCVWBK-KRWDZBQOSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394932
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190208
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070090
(2S)-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8927392
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047
(4-methylphenyl)-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110395032

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone (CID 97236322) is [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is KGURHYNVRCVWBK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c1-25-13-6-4-12(5-7-13)18(22)17-3-2-10-21(17)26(23,24)14-8-9-16(20)15(19)11-14/h4-9,11,17H,2-3,10H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone?
[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 397.86 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 97236322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).