4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid

C13H13NO4S2 — CID 60750528

IUPAC4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H13NO4S2/c1-14(20(17,18)12-3-2-8-19-12)9-10-4-6-11(7-5-10)13(15)16/h2-8H,9H2,1H3,(H,15,16)
InChIKeyKRFZWGPDFZFIDB-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.27
Rot. Bonds5

About 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid

4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid (PubChem CID 60750528) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
PubChem CID60750528
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H13NO4S2/c1-14(20(17,18)12-3-2-8-19-12)9-10-4-6-11(7-5-10)13(15)16/h2-8H,9H2,1H3,(H,15,16)
InChIKeyKRFZWGPDFZFIDB-UHFFFAOYSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 47020933
4-[[(3-bromothiophen-2-yl)sulfonyl-methylamino]methyl]benzoic acid
CID 61072549
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
N,4-dimethyl-N-[[4-[(thiophen-2-ylsulfonylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 2507621
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 32771155
methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195
N-ethyl-N-methylthiophene-2-sulfonamide;hydrochloride
CID 130616398
5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid
CID 60951080
N-[(4-chlorophenyl)methyl]-N-methyl-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
CID 99956135
N-tert-butyl-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 4190570
benzyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 23851783
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CID 18116994

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid (CID 60750528) is 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid?
The InChIKey is KRFZWGPDFZFIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-14(20(17,18)12-3-2-8-19-12)9-10-4-6-11(7-5-10)13(15)16/h2-8H,9H2,1H3,(H,15,16).
What are the key properties of 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid?
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 60750528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).