2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid

C16H13ClF3NO4S — CID 68618092

IUPAC2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C16H13ClF3NO4S/c1-26(24,25)21(9-15(22)23)12-6-7-13(14(17)8-12)10-2-4-11(5-3-10)16(18,19)20/h2-8H,9H2,1H3,(H,22,23)
InChIKeyUKEZNLZSHPNIPX-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.88
Rot. Bonds5

About 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid

2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid (PubChem CID 68618092) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid
PubChem CID68618092
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC Name2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C16H13ClF3NO4S/c1-26(24,25)21(9-15(22)23)12-6-7-13(14(17)8-12)10-2-4-11(5-3-10)16(18,19)20/h2-8H,9H2,1H3,(H,22,23)
InChIKeyUKEZNLZSHPNIPX-UHFFFAOYSA-N
XLogP3.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid (CID 68618092) is 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid?
The InChIKey is UKEZNLZSHPNIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c1-26(24,25)21(9-15(22)23)12-6-7-13(14(17)8-12)10-2-4-11(5-3-10)16(18,19)20/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid?
2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid has a molecular weight of 407.80 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid is sourced from PubChem (CID 68618092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).