2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid

C15H17NO4S2 — CID 166283115

IUPAC2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
SMILESCCc1cc(NS(=O)(=O)CCc2cccs2)ccc1C(=O)O
InChIInChI=1S/C15H17NO4S2/c1-2-11-10-12(5-6-14(11)15(17)18)16-22(19,20)9-7-13-4-3-8-21-13/h3-6,8,10,16H,2,7,9H2,1H3,(H,17,18)
InChIKeyNHHHWLCRBIQDBE-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.99
Rot. Bonds7

About 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid

2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid (PubChem CID 166283115) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
PubChem CID166283115
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid
SMILESCCc1cc(NS(=O)(=O)CCc2cccs2)ccc1C(=O)O
InChIInChI=1S/C15H17NO4S2/c1-2-11-10-12(5-6-14(11)15(17)18)16-22(19,20)9-7-13-4-3-8-21-13/h3-6,8,10,16H,2,7,9H2,1H3,(H,17,18)
InChIKeyNHHHWLCRBIQDBE-UHFFFAOYSA-N
XLogP2.99
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid?
The IUPAC name of 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid (CID 166283115) is 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid?
The canonical SMILES for 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid is CCc1cc(NS(=O)(=O)CCc2cccs2)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid?
The InChIKey is NHHHWLCRBIQDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-2-11-10-12(5-6-14(11)15(17)18)16-22(19,20)9-7-13-4-3-8-21-13/h3-6,8,10,16H,2,7,9H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid?
2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-thiophen-2-ylethylsulfonylamino)benzoic acid is sourced from PubChem (CID 166283115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).