1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

C14H18N2O5S — CID 119354199

IUPAC1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C14H18N2O5S/c1-15(2)22(20,21)12-5-3-10(4-6-12)13(17)16-8-7-11(9-16)14(18)19/h3-6,11H,7-9H2,1-2H3,(H,18,19)
InChIKeyRHNTZQAUXGWQAO-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.48
Rot. Bonds4

About 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354199) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119354199
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C14H18N2O5S/c1-15(2)22(20,21)12-5-3-10(4-6-12)13(17)16-8-7-11(9-16)14(18)19/h3-6,11H,7-9H2,1-2H3,(H,18,19)
InChIKeyRHNTZQAUXGWQAO-UHFFFAOYSA-N
XLogP0.48
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899
(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764
4-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 121197435
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119354632
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
N,N-dimethyl-4-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 2556261
4-(4-cyclopentylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 113073023
1-[6-(dimethylamino)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 63007175

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 119354199) is 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RHNTZQAUXGWQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-15(2)22(20,21)12-5-3-10(4-6-12)13(17)16-8-7-11(9-16)14(18)19/h3-6,11H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).