3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid

C14H15NO4S2 — CID 43173275

IUPAC3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid
SMILESCC(NS(=O)(=O)Cc1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C14H15NO4S2/c1-10(13-6-3-7-20-13)15-21(18,19)9-11-4-2-5-12(8-11)14(16)17/h2-8,10,15H,9H2,1H3,(H,16,17)
InChIKeyNJOSZSDENGZIBB-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.63
Rot. Bonds6

About 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid

3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid (PubChem CID 43173275) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid
PubChem CID43173275
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid
SMILESCC(NS(=O)(=O)Cc1cccc(C(=O)O)c1)c1cccs1
InChIInChI=1S/C14H15NO4S2/c1-10(13-6-3-7-20-13)15-21(18,19)9-11-4-2-5-12(8-11)14(16)17/h2-8,10,15H,9H2,1H3,(H,16,17)
InChIKeyNJOSZSDENGZIBB-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid (CID 43173275) is 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid is CC(NS(=O)(=O)Cc1cccc(C(=O)O)c1)c1cccs1.
What is the InChIKey of 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid?
The InChIKey is NJOSZSDENGZIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-10(13-6-3-7-20-13)15-21(18,19)9-11-4-2-5-12(8-11)14(16)17/h2-8,10,15H,9H2,1H3,(H,16,17).
What are the key properties of 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid?
3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 43173275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).