(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid

C16H22N2O5S — CID 45339369

IUPAC(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-11(2)17-24(22,23)13-8-6-12(7-9-13)15(19)18-10-4-5-14(18)16(20)21/h6-9,11,14,17H,3-5,10H2,1-2H3,(H,20,21)/t11?,14-/m0/s1
InChIKeyNUJURKQAYFHOMM-IAXJKZSUSA-N
MW354.43 g/mol
LogP1.45
Rot. Bonds6

About (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 45339369) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID45339369
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-11(2)17-24(22,23)13-8-6-12(7-9-13)15(19)18-10-4-5-14(18)16(20)21/h6-9,11,14,17H,3-5,10H2,1-2H3,(H,20,21)/t11?,14-/m0/s1
InChIKeyNUJURKQAYFHOMM-IAXJKZSUSA-N
XLogP1.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-(butan-2-ylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119215860
(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119365064
(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364995
1-[4-(2-methoxyethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355684
N-propan-2-yl-4-[(2S)-2-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 52504192
(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 70359381
4-[4-(propan-2-ylsulfamoyl)benzoyl]morpholine-3-carboxylic acid
CID 119216337
4-(2-ethylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 51160909
(2S)-1-[4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119365340
(2S)-1-[4-(2-methoxyethylsulfonyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364967
1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 43239530

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 45339369) is (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid is CCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NUJURKQAYFHOMM-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-11(2)17-24(22,23)13-8-6-12(7-9-13)15(19)18-10-4-5-14(18)16(20)21/h6-9,11,14,17H,3-5,10H2,1-2H3,(H,20,21)/t11?,14-/m0/s1.
What are the key properties of (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45339369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).