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

C18H22N2O4S2 — CID 113239305

IUPAC4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)NC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C18H22N2O4S2/c1-13-17(10-16(25-13)18(21)22)26(23,24)19-15-8-5-9-20(12-15)11-14-6-3-2-4-7-14/h2-4,6-7,10,15,19H,5,8-9,11-12H2,1H3,(H,21,22)
InChIKeyZSMQXIXIBQYTTQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.70
Rot. Bonds6

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

4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 113239305) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
PubChem CID113239305
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)NC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C18H22N2O4S2/c1-13-17(10-16(25-13)18(21)22)26(23,24)19-15-8-5-9-20(12-15)11-14-6-3-2-4-7-14/h2-4,6-7,10,15,19H,5,8-9,11-12H2,1H3,(H,21,22)
InChIKeyZSMQXIXIBQYTTQ-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-benzyl-2-methylpyrrolidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 167796937
2-[(1-benzylpiperidin-3-yl)sulfamoyl]acetic acid
CID 64590673
N-[[5-[(1-benzylpiperidin-3-yl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 55681821
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
N-(1-benzylpyrrolidin-3-yl)naphthalene-1-sulfonamide
CID 3791981
4-amino-N-(1-benzylpiperidin-3-yl)-3-fluorobenzenesulfonamide
CID 113343263
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzenesulfonamide
CID 95708462
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
5-methyl-4-(oxolan-3-ylsulfamoyl)thiophene-2-carboxylic acid
CID 80716792
N-(1-benzylpyrrolidin-3-yl)-2-bromobenzenesulfonamide
CID 5147376
N-(1-benzylpiperidin-3-yl)-2-methylpiperidine-1-sulfonamide
CID 55682031

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid (CID 113239305) is 4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1S(=O)(=O)NC1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is ZSMQXIXIBQYTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-13-17(10-16(25-13)18(21)22)26(23,24)19-15-8-5-9-20(12-15)11-14-6-3-2-4-7-14/h2-4,6-7,10,15,19H,5,8-9,11-12H2,1H3,(H,21,22).
What are the key properties of 4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid?
4-[(1-benzylpiperidin-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-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 113239305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).