(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid

C17H24N2O5S — CID 120953581

IUPAC(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H24N2O5S/c1-11(2)18(4)25(23,24)14-7-5-13(6-8-14)16(20)19-9-12(3)15(10-19)17(21)22/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,22)/t12-,15-/m1/s1
InChIKeyQKQXMPWOTOQXOC-IUODEOHRSA-N
MW368.46 g/mol
LogP1.51
Rot. Bonds5

About (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120953581) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120953581
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H24N2O5S/c1-11(2)18(4)25(23,24)14-7-5-13(6-8-14)16(20)19-9-12(3)15(10-19)17(21)22/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,22)/t12-,15-/m1/s1
InChIKeyQKQXMPWOTOQXOC-IUODEOHRSA-N
XLogP1.51
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]piperidine-3-carboxylic acid
CID 122114222
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952283
N-methyl-4-[3-(methylamino)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119493599
4-(2,2-dimethylmorpholine-4-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 86981327
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
(3S,4S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952806
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952240
(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953061
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid (CID 120953581) is (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid is CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QKQXMPWOTOQXOC-IUODEOHRSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-11(2)18(4)25(23,24)14-7-5-13(6-8-14)16(20)19-9-12(3)15(10-19)17(21)22/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,22)/t12-,15-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).