2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid

C28H23F3N2O5S — CID 70054907

IUPAC2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(-c3ccccc3C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C28H23F3N2O5S/c1-17-14-19(22-7-3-4-8-24(22)28(29,30)31)15-23(27(34)35)25(17)33-16-18-6-5-13-32-26(18)39(36,37)21-11-9-20(38-2)10-12-21/h3-15,33H,16H2,1-2H3,(H,34,35)
InChIKeyJVFWICZOKCOHCH-UHFFFAOYSA-N
MW556.56 g/mol
LogP6.23
Rot. Bonds8

About 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid

2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 70054907) has the molecular formula C28H23F3N2O5S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID70054907
Molecular FormulaC28H23F3N2O5S
Molecular Weight556.56 g/mol
Exact Mass556.13
IUPAC Name2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(-c3ccccc3C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C28H23F3N2O5S/c1-17-14-19(22-7-3-4-8-24(22)28(29,30)31)15-23(27(34)35)25(17)33-16-18-6-5-13-32-26(18)39(36,37)21-11-9-20(38-2)10-12-21/h3-15,33H,16H2,1-2H3,(H,34,35)
InChIKeyJVFWICZOKCOHCH-UHFFFAOYSA-N
XLogP6.23
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid (CID 70054907) is 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid is COc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(-c3ccccc3C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is JVFWICZOKCOHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5S/c1-17-14-19(22-7-3-4-8-24(22)28(29,30)31)15-23(27(34)35)25(17)33-16-18-6-5-13-32-26(18)39(36,37)21-11-9-20(38-2)10-12-21/h3-15,33H,16H2,1-2H3,(H,34,35).
What are the key properties of 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid?
2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 556.56 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 70054907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).