1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid

C15H19ClN2O5S — CID 119256267

IUPAC1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCC(C)(C(=O)O)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O5S/c1-15(14(20)21)7-8-18(10-15)13(19)9-17(2)24(22,23)12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,20,21)
InChIKeyRQBRAZBITGPSHX-UHFFFAOYSA-N
MW374.85 g/mol
LogP1.28
Rot. Bonds5

About 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256267) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256267
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Name1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCC(C)(C(=O)O)C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O5S/c1-15(14(20)21)7-8-18(10-15)13(19)9-17(2)24(22,23)12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,20,21)
InChIKeyRQBRAZBITGPSHX-UHFFFAOYSA-N
XLogP1.28
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 120805147
(3R)-1-[2-[benzenesulfonyl(methyl)amino]acetyl]-3-methylpyrrolidine-3-carboxamide
CID 124842008
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 120810189
1-[1-(4-chlorophenyl)sulfonylcyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257303
(3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952806
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]morpholine-2-carboxylic acid
CID 119238890
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119378427
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide;hydrochloride
CID 119484347
4-chloro-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 119645347
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 26797077

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256267) is 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid is CN(CC(=O)N1CCC(C)(C(=O)O)C1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RQBRAZBITGPSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5S/c1-15(14(20)21)7-8-18(10-15)13(19)9-17(2)24(22,23)12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 374.85 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).