3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid

C14H15NO4S2 — CID 61454207

IUPAC3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C14H15NO4S2/c1-2-12-6-7-13(20-12)21(18,19)15-9-10-4-3-5-11(8-10)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)
InChIKeyBSTNBIREJGIGHS-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.49
Rot. Bonds6

About 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid

3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid (PubChem CID 61454207) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid
PubChem CID61454207
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C14H15NO4S2/c1-2-12-6-7-13(20-12)21(18,19)15-9-10-4-3-5-11(8-10)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)
InChIKeyBSTNBIREJGIGHS-UHFFFAOYSA-N
XLogP2.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]benzoic acid
CID 104538249
5-ethyl-N-phenacylthiophene-2-sulfonamide
CID 64993884
2-[(5-ethylthiophen-2-yl)sulfonylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 112992219
5-ethyl-N-[[2-(furan-2-yl)-4-pyridinyl]methyl]thiophene-2-sulfonamide
CID 91630517
5-ethyl-N-(2-oxopropyl)thiophene-2-sulfonamide
CID 64994375
5-[(3-chlorophenyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61026620
5-ethyl-N-(2-hydroxy-3-phenylpropyl)thiophene-2-sulfonamide
CID 90534466
5-ethyl-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-sulfonamide
CID 87032101
5-ethyl-N-(2-hydroxy-2-phenylpropyl)thiophene-2-sulfonamide
CID 110664046
5-(2-aminoethyl)-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 60903374
N-(2-amino-2-methylpropyl)-5-ethylthiophene-2-sulfonamide
CID 115303410
3-[(propanoylamino)methyl]benzoic acid
CID 20745849

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid (CID 61454207) is 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid is CCc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid?
The InChIKey is BSTNBIREJGIGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-2-12-6-7-13(20-12)21(18,19)15-9-10-4-3-5-11(8-10)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17).
What are the key properties of 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid?
3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-ethylthiophen-2-yl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 61454207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).