4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

C19H17NO4S2 — CID 1169521

IUPAC4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccs2)cc1
InChIInChI=1S/C19H17NO4S2/c21-19(22)16-8-10-18(11-9-16)26(23,24)20(14-17-7-4-12-25-17)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,21,22)
InChIKeyCNJDOVPOJKWTPS-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.84
Rot. Bonds7

About 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 1169521) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
PubChem CID1169521
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccs2)cc1
InChIInChI=1S/C19H17NO4S2/c21-19(22)16-8-10-18(11-9-16)26(23,24)20(14-17-7-4-12-25-17)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,21,22)
InChIKeyCNJDOVPOJKWTPS-UHFFFAOYSA-N
XLogP3.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1154153
2-[(4-acetylphenyl)sulfonyl-benzylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4787744
4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 71624059
N-ethyl-4-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437625
4-ethoxy-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801727
N-benzyl-2-[butyl-(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4562295
1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 25037546
4-(2-oxopyrrolidin-1-yl)-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 24511008
N-benzyl-2-[butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3913407
N-[4-[ethyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 30171646

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid (CID 1169521) is 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccs2)cc1.
What is the InChIKey of 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is CNJDOVPOJKWTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c21-19(22)16-8-10-18(11-9-16)26(23,24)20(14-17-7-4-12-25-17)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,21,22).
What are the key properties of 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1169521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).