(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

C14H18N2O6S — CID 125118224

IUPAC(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1cc(C(=O)N2CC[C@H](C(=O)O)C2)ccc1OC
InChIInChI=1S/C14H18N2O6S/c1-15-23(20,21)12-7-9(3-4-11(12)22-2)13(17)16-6-5-10(8-16)14(18)19/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyIHJQIKNBMIHRSF-JTQLQIEISA-N
MW342.37 g/mol
LogP0.15
Rot. Bonds5

About (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125118224) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID125118224
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1cc(C(=O)N2CC[C@H](C(=O)O)C2)ccc1OC
InChIInChI=1S/C14H18N2O6S/c1-15-23(20,21)12-7-9(3-4-11(12)22-2)13(17)16-6-5-10(8-16)14(18)19/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKeyIHJQIKNBMIHRSF-JTQLQIEISA-N
XLogP0.15
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-methoxy-3-(methylsulfamoyl)benzoyl]morpholine-2-carboxylic acid
CID 119239861
5-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55685294
2-methoxy-N-methyl-5-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119491799
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
N-cyclopentyl-2-methoxy-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 4060589
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide;hydrochloride
CID 119468592
5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
CID 49071505
5-(2,4-dimethylpiperazine-1-carbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 71877292
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
N-tert-butyl-2-methoxy-5-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 29261965
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 125118224) is (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is CNS(=O)(=O)c1cc(C(=O)N2CC[C@H](C(=O)O)C2)ccc1OC.
What is the InChIKey of (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IHJQIKNBMIHRSF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-15-23(20,21)12-7-9(3-4-11(12)22-2)13(17)16-6-5-10(8-16)14(18)19/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125118224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).