1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid

C16H21ClN2O4S — CID 22324526

IUPAC1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(N2CCCC2)CCN1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O4S/c1-16(15(20)21)14(18-8-2-3-9-18)7-10-19(16)24(22,23)13-6-4-5-12(17)11-13/h4-6,11,14H,2-3,7-10H2,1H3,(H,20,21)
InChIKeyZXJCCVGIWZNDBI-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.04
Rot. Bonds4

About 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid

1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid (PubChem CID 22324526) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid
PubChem CID22324526
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC Name1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)C(N2CCCC2)CCN1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O4S/c1-16(15(20)21)14(18-8-2-3-9-18)7-10-19(16)24(22,23)13-6-4-5-12(17)11-13/h4-6,11,14H,2-3,7-10H2,1H3,(H,20,21)
InChIKeyZXJCCVGIWZNDBI-UHFFFAOYSA-N
XLogP2.04
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
CID 69352437
1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid
CID 22324512
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
(3S)-1-(3-chlorophenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1445981
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
1-(3-chlorophenyl)sulfonyl-4-cyclopentylpiperazine;hydrochloride
CID 163331803
1-(3-chlorophenyl)sulfonylazepan-2-amine
CID 64560340
2-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 70264662
1-(3-chlorophenyl)sulfonyl-3,3-difluoropiperidine-4-carboxylic acid
CID 146132353

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid (CID 22324526) is 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)C(N2CCCC2)CCN1S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid?
The InChIKey is ZXJCCVGIWZNDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-16(15(20)21)14(18-8-2-3-9-18)7-10-19(16)24(22,23)13-6-4-5-12(17)11-13/h4-6,11,14H,2-3,7-10H2,1H3,(H,20,21).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid?
1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid has a molecular weight of 372.87 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-2-methyl-3-pyrrolidin-1-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22324526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).