3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid

C12H12ClN3O4S — CID 107324052

IUPAC3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CCC(N)(C(=O)O)C2)c1
InChIInChI=1S/C12H12ClN3O4S/c13-9-2-1-8(6-14)5-10(9)21(19,20)16-4-3-12(15,7-16)11(17)18/h1-2,5H,3-4,7,15H2,(H,17,18)
InChIKeyXKNBNQSCJBAWAM-UHFFFAOYSA-N
MW329.77 g/mol
LogP0.39
Rot. Bonds3

About 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid

3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 107324052) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID107324052
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N2CCC(N)(C(=O)O)C2)c1
InChIInChI=1S/C12H12ClN3O4S/c13-9-2-1-8(6-14)5-10(9)21(19,20)16-4-3-12(15,7-16)11(17)18/h1-2,5H,3-4,7,15H2,(H,17,18)
InChIKeyXKNBNQSCJBAWAM-UHFFFAOYSA-N
XLogP0.39
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-5-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 80698228
4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile
CID 80703873
4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
CID 80704039
3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323812
1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 80696515
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile
CID 104919352
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540
(4R)-3-(2-chloro-5-cyanophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 80704459
3-amino-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323845

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 107324052) is 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid is N#Cc1ccc(Cl)c(S(=O)(=O)N2CCC(N)(C(=O)O)C2)c1.
What is the InChIKey of 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is XKNBNQSCJBAWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c13-9-2-1-8(6-14)5-10(9)21(19,20)16-4-3-12(15,7-16)11(17)18/h1-2,5H,3-4,7,15H2,(H,17,18).
What are the key properties of 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid?
3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 329.77 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).