4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid

C14H15NO4S2 — CID 104698282

IUPAC4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H15NO4S2/c1-3-12-8-9-13(20-12)21(18,19)15(2)11-6-4-10(5-7-11)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyNNJSBWQGHPJUFT-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.83
Rot. Bonds5

About 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid

4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid (PubChem CID 104698282) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid
PubChem CID104698282
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C14H15NO4S2/c1-3-12-8-9-13(20-12)21(18,19)15(2)11-6-4-10(5-7-11)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyNNJSBWQGHPJUFT-UHFFFAOYSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 62637176
N-[(5-ethylthiophen-2-yl)methyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 46475822
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
5-ethyl-N-(5-hydroxypentyl)-N-methylthiophene-2-sulfonamide
CID 107202942
3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid
CID 61454207
4-[butylsulfonyl(methyl)amino]benzoic acid
CID 104698261
N-(4-aminophenyl)-N,5-diethylthiophene-2-sulfonamide
CID 63234172
methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate
CID 5185776
5-ethyl-N-(3-hydroxypropyl)-N-propan-2-ylthiophene-2-sulfonamide
CID 54947843
5-ethyl-N,N-bis(2-methylpropyl)thiophene-2-sulfonamide
CID 60530858
4-[bis(ethylsulfonyl)amino]benzoic acid
CID 138334549
5-ethylthiophene-2-sulfonyl bromide
CID 119092797

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid (CID 104698282) is 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid is CCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The InChIKey is NNJSBWQGHPJUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-3-12-8-9-13(20-12)21(18,19)15(2)11-6-4-10(5-7-11)14(16)17/h4-9H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid?
4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 104698282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).