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

C15H19ClN2O5S — CID 120952806

IUPAC(3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19ClN2O5S/c1-10-7-18(8-13(10)15(20)21)14(19)9-17(2)24(22,23)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,20,21)/t10-,13-/m1/s1
InChIKeyUGPCNJUOSHDKRY-ZWNOBZJWSA-N
MW374.85 g/mol
LogP1.14
Rot. Bonds5

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

(3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952806) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952806
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Name(3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19ClN2O5S/c1-10-7-18(8-13(10)15(20)21)14(19)9-17(2)24(22,23)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,20,21)/t10-,13-/m1/s1
InChIKeyUGPCNJUOSHDKRY-ZWNOBZJWSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720121
1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256267
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 6963153
4-chloro-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 119645347
2,5-dichloro-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 6554374
ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
CID 2485823
4-chloro-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 26797077
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 120805147
(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid
CID 120953581

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952806) is (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UGPCNJUOSHDKRY-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H19ClN2O5S/c1-10-7-18(8-13(10)15(20)21)14(19)9-17(2)24(22,23)12-5-3-11(16)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,20,21)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 374.85 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).