1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H24N2O6S — CID 119256273

IUPAC1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C17H24N2O6S/c1-11(2)18-26(23,24)14-9-12(5-6-13(14)25-4)15(20)19-8-7-17(3,10-19)16(21)22/h5-6,9,11,18H,7-8,10H2,1-4H3,(H,21,22)
InChIKeyLGKCBQVQZXAWBA-UHFFFAOYSA-N
MW384.45 g/mol
LogP1.32
Rot. Bonds6

About 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256273) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256273
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C17H24N2O6S/c1-11(2)18-26(23,24)14-9-12(5-6-13(14)25-4)15(20)19-8-7-17(3,10-19)16(21)22/h5-6,9,11,18H,7-8,10H2,1-4H3,(H,21,22)
InChIKeyLGKCBQVQZXAWBA-UHFFFAOYSA-N
XLogP1.32
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-(piperazine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119401125
(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952831
(3S)-3-methyl-1-(4-methyl-3-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125132542
2-methoxy-5-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119543843
2-methoxy-5-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119543842
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 119631942
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
2-methoxy-N-propan-2-yl-5-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
CID 18286787
N-tert-butyl-2-methoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 29262539
2-methoxy-N,N-dimethyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 139000603
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256273) is 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LGKCBQVQZXAWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-11(2)18-26(23,24)14-9-12(5-6-13(14)25-4)15(20)19-8-7-17(3,10-19)16(21)22/h5-6,9,11,18H,7-8,10H2,1-4H3,(H,21,22).
What are the key properties of 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 384.45 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).