2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid

C15H12F3NO4S — CID 1095142

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid
SMILESO=C(O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)11-5-4-6-12(9-11)19(10-14(20)21)24(22,23)13-7-2-1-3-8-13/h1-9H,10H2,(H,20,21)
InChIKeyNRZLNHKNFJGXHG-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.99
Rot. Bonds5

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid (PubChem CID 1095142) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid
PubChem CID1095142
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid
SMILESO=C(O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12F3NO4S/c16-15(17,18)11-5-4-6-12(9-11)19(10-14(20)21)24(22,23)13-7-2-1-3-8-13/h1-9H,10H2,(H,20,21)
InChIKeyNRZLNHKNFJGXHG-UHFFFAOYSA-N
XLogP2.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid (CID 1095142) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid is O=C(O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid?
The InChIKey is NRZLNHKNFJGXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c16-15(17,18)11-5-4-6-12(9-11)19(10-14(20)21)24(22,23)13-7-2-1-3-8-13/h1-9H,10H2,(H,20,21).
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid has a molecular weight of 359.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 1095142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).