2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid

C15H17NO4S2 — CID 166253387

IUPAC2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid
SMILESCCN(c1ccc(C)cc1C(=O)O)S(=O)(=O)c1sccc1C
InChIInChI=1S/C15H17NO4S2/c1-4-16(22(19,20)15-11(3)7-8-21-15)13-6-5-10(2)9-12(13)14(17)18/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyBLDABLUWIOUCNM-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.28
Rot. Bonds5

About 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid

2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid (PubChem CID 166253387) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid
PubChem CID166253387
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid
SMILESCCN(c1ccc(C)cc1C(=O)O)S(=O)(=O)c1sccc1C
InChIInChI=1S/C15H17NO4S2/c1-4-16(22(19,20)15-11(3)7-8-21-15)13-6-5-10(2)9-12(13)14(17)18/h5-9H,4H2,1-3H3,(H,17,18)
InChIKeyBLDABLUWIOUCNM-UHFFFAOYSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl(ethylsulfonyl)amino]-5-fluorobenzoic acid
CID 165485905
5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69236674
5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 63537680
N-butyl-3-methyl-N-propylthiophene-2-sulfonamide
CID 66929902
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-5-methylbenzoic acid
CID 62515880
N-[4-[(2,5-dimethylphenyl)-ethylsulfamoyl]phenyl]acetamide
CID 94622687
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid
CID 62514314
2-[ethyl(methyl)amino]-4-methylbenzoic acid
CID 62703009
(2,5-dimethylphenyl)-(3-methylthiophen-2-yl)methanone
CID 43462518
5-methyl-2-[methyl(1-thiophen-2-ylethyl)amino]benzoic acid
CID 62516387

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid (CID 166253387) is 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid is CCN(c1ccc(C)cc1C(=O)O)S(=O)(=O)c1sccc1C.
What is the InChIKey of 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid?
The InChIKey is BLDABLUWIOUCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-4-16(22(19,20)15-11(3)7-8-21-15)13-6-5-10(2)9-12(13)14(17)18/h5-9H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid?
2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-methylthiophen-2-yl)sulfonylamino]-5-methylbenzoic acid is sourced from PubChem (CID 166253387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).