2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid

C16H14F3NO5S — CID 11383692

IUPAC2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NO5S/c1-26(23,24)20(10-15(21)22)13-6-2-11(3-7-13)12-4-8-14(9-5-12)25-16(17,18)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeyYOXJYHDGHWENPK-UHFFFAOYSA-N
MW389.35 g/mol
LogP3.10
Rot. Bonds6

About 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid

2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid (PubChem CID 11383692) has the molecular formula C16H14F3NO5S and a molecular weight of 389.35 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid
PubChem CID11383692
Molecular FormulaC16H14F3NO5S
Molecular Weight389.35 g/mol
Exact Mass389.05
IUPAC Name2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H14F3NO5S/c1-26(23,24)20(10-15(21)22)13-6-2-11(3-7-13)12-4-8-14(9-5-12)25-16(17,18)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeyYOXJYHDGHWENPK-UHFFFAOYSA-N
XLogP3.10
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid?
The IUPAC name of 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid (CID 11383692) is 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid?
The canonical SMILES for 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid?
The InChIKey is YOXJYHDGHWENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5S/c1-26(23,24)20(10-15(21)22)13-6-2-11(3-7-13)12-4-8-14(9-5-12)25-16(17,18)19/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid?
2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid has a molecular weight of 389.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid is sourced from PubChem (CID 11383692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).