4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid

C18H22N2O4S2 — CID 167796937

IUPAC4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)NC1CCN(Cc2ccccc2)C1C
InChIInChI=1S/C18H22N2O4S2/c1-12-15(8-9-20(12)11-14-6-4-3-5-7-14)19-26(23,24)17-10-16(18(21)22)25-13(17)2/h3-7,10,12,15,19H,8-9,11H2,1-2H3,(H,21,22)
InChIKeyJTUZFEBYMIWGHH-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.70
Rot. Bonds6

About 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid

4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 167796937) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
PubChem CID167796937
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)NC1CCN(Cc2ccccc2)C1C
InChIInChI=1S/C18H22N2O4S2/c1-12-15(8-9-20(12)11-14-6-4-3-5-7-14)19-26(23,24)17-10-16(18(21)22)25-13(17)2/h3-7,10,12,15,19H,8-9,11H2,1-2H3,(H,21,22)
InChIKeyJTUZFEBYMIWGHH-UHFFFAOYSA-N
XLogP2.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 113239305
4-(cyclobutylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63329014
4-[(4-ethylcyclohexyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63329133
4-[(2-hydroxyphenyl)methylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 114331362
N-(1-benzyl-2-methylpyrrolidin-3-yl)-6-bromo-2-methylpyrimidin-4-amine
CID 130559000
4-[(3-chlorophenyl)methylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328289
5-methyl-4-(oxolan-3-ylsulfamoyl)thiophene-2-carboxylic acid
CID 80716792
N-(1-benzyl-2-methylpyrrolidin-3-yl)-2-methylpyridin-3-amine
CID 130546436
4-(cyclohexylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328331
4-(1-cyclopropylbutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63994247
5-methyl-4-[(2-methylcyclopentyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 107416766
5-methyl-4-[(4-methylphenyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 63328239

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid (CID 167796937) is 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1S(=O)(=O)NC1CCN(Cc2ccccc2)C1C.
What is the InChIKey of 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is JTUZFEBYMIWGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-12-15(8-9-20(12)11-14-6-4-3-5-7-14)19-26(23,24)17-10-16(18(21)22)25-13(17)2/h3-7,10,12,15,19H,8-9,11H2,1-2H3,(H,21,22).
What are the key properties of 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid?
4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 167796937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).