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

C17H24N2O6S — CID 120952831

IUPAC(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C17H24N2O6S/c1-10(2)18-26(23,24)15-7-12(5-6-14(15)25-4)16(20)19-8-11(3)13(9-19)17(21)22/h5-7,10-11,13,18H,8-9H2,1-4H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyYQEKIMYGCRICHE-DGCLKSJQSA-N
MW384.45 g/mol
LogP1.17
Rot. Bonds6

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

(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952831) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952831
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C17H24N2O6S/c1-10(2)18-26(23,24)15-7-12(5-6-14(15)25-4)16(20)19-8-11(3)13(9-19)17(21)22/h5-7,10-11,13,18H,8-9H2,1-4H3,(H,21,22)/t11-,13-/m1/s1
InChIKeyYQEKIMYGCRICHE-DGCLKSJQSA-N
XLogP1.17
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 ≤ 51.17
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
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
1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256273
(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952594
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 119631942
1-(4-fluoro-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 81283944
(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953526
2-methoxy-N-propan-2-yl-5-(2-propan-2-yliminopyridine-1-carbonyl)benzenesulfonamide
CID 18286787
2-methoxy-N-propan-2-yl-5-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 56532917
4-methoxy-N-(4-methylcyclohexyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 46799189
(3S)-1-[4-methoxy-3-(methylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125118224

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952831) is (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YQEKIMYGCRICHE-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-10(2)18-26(23,24)15-7-12(5-6-14(15)25-4)16(20)19-8-11(3)13(9-19)17(21)22/h5-7,10-11,13,18H,8-9H2,1-4H3,(H,21,22)/t11-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 384.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).