3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid

C16H18N2O5S2 — CID 6502999

IUPAC3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid
SMILESCCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)c(C)s1
InChIInChI=1S/C16H18N2O5S2/c1-4-17-15(19)13-8-14(10(3)24-13)25(22,23)18-12-7-11(16(20)21)6-5-9(12)2/h5-8,18H,4H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyKUMQWLJNKSEBOF-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.61
Rot. Bonds6

About 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid

3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid (PubChem CID 6502999) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid
PubChem CID6502999
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid
SMILESCCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)c(C)s1
InChIInChI=1S/C16H18N2O5S2/c1-4-17-15(19)13-8-14(10(3)24-13)25(22,23)18-12-7-11(16(20)21)6-5-9(12)2/h5-8,18H,4H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyKUMQWLJNKSEBOF-UHFFFAOYSA-N
XLogP2.61
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(tert-butylsulfamoyl)-N-ethyl-5-methylthiophene-2-carboxamide
CID 6502980
3-[(2,5-dimethylphenyl)sulfamoyl]-N-ethyl-4-methylbenzamide
CID 961911
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
3-[(2-chloro-4-methylphenyl)sulfonylamino]-4-methylbenzoic acid
CID 32673907
N-ethyl-5-methyl-4-(thiophen-2-ylmethylsulfamoyl)thiophene-2-carboxamide
CID 6503006
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
CID 43351250
4-[(2-fluorophenyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63327927
3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 45330107
N-ethyl-4-methyl-3-(1H-pyrazol-5-ylsulfonylamino)benzamide
CID 102692709
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
3-(dimethylsulfamoylamino)-4-methylbenzoic acid
CID 28788003

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid (CID 6502999) is 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid is CCNC(=O)c1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)c(C)s1.
What is the InChIKey of 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid?
The InChIKey is KUMQWLJNKSEBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-4-17-15(19)13-8-14(10(3)24-13)25(22,23)18-12-7-11(16(20)21)6-5-9(12)2/h5-8,18H,4H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid?
3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]-4-methylbenzoic acid is sourced from PubChem (CID 6502999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).