2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid

C15H17NO4S2 — CID 138042034

IUPAC2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid
SMILESCCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccsc1
InChIInChI=1S/C15H17NO4S2/c1-2-3-9-16(22(19,20)12-8-10-21-11-12)14-7-5-4-6-13(14)15(17)18/h4-8,10-11H,2-3,9H2,1H3,(H,17,18)
InChIKeyUSNCEENRNRFJTN-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.44
Rot. Bonds7

About 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid

2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid (PubChem CID 138042034) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid
PubChem CID138042034
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid
SMILESCCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccsc1
InChIInChI=1S/C15H17NO4S2/c1-2-3-9-16(22(19,20)12-8-10-21-11-12)14-7-5-4-6-13(14)15(17)18/h4-8,10-11H,2-3,9H2,1H3,(H,17,18)
InChIKeyUSNCEENRNRFJTN-UHFFFAOYSA-N
XLogP3.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[butyl(carboxy)amino]benzoic acid
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CID 100820243
2-[methyl(octyl)amino]benzoic acid
CID 21437831
2-[2-(dibutylamino)benzoyl]benzoic acid
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2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
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2-[[butyl(ethyl)carbamoyl]-methylamino]benzoic acid
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CID 11641377

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid?
The IUPAC name of 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid (CID 138042034) is 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid?
The canonical SMILES for 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid is CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1ccsc1.
What is the InChIKey of 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid?
The InChIKey is USNCEENRNRFJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-2-3-9-16(22(19,20)12-8-10-21-11-12)14-7-5-4-6-13(14)15(17)18/h4-8,10-11H,2-3,9H2,1H3,(H,17,18).
What are the key properties of 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid?
2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 138042034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).