(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid

C16H22N2O5S — CID 119364995

IUPAC(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)17-24(22,23)12-8-6-11(7-9-12)14(19)18-10-4-5-13(18)15(20)21/h6-9,13,17H,4-5,10H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyDYGTZPIXKJLOIA-ZDUSSCGKSA-N
MW354.43 g/mol
LogP1.45
Rot. Bonds4

About (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119364995) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119364995
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)17-24(22,23)12-8-6-11(7-9-12)14(19)18-10-4-5-13(18)15(20)21/h6-9,13,17H,4-5,10H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyDYGTZPIXKJLOIA-ZDUSSCGKSA-N
XLogP1.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(methylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355685
4-[4-(tert-butylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216050
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 45339369
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 119113729
(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119365064
1-[4-(2-methoxyethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355684
4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide
CID 154762149
N-tert-butyl-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 51165544
N-tert-butyl-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18105340
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(2S)-1-[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 45339353

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 119364995) is (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DYGTZPIXKJLOIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2,3)17-24(22,23)12-8-6-11(7-9-12)14(19)18-10-4-5-13(18)15(20)21/h6-9,13,17H,4-5,10H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119364995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).