2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid

C28H23F3N2O5S — CID 21310955

IUPAC2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccccc3C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C28H23F3N2O5S/c1-18-14-20(23-7-3-4-8-25(23)28(29,30)31)15-24(27(34)35)26(18)33(17-19-6-5-13-32-16-19)39(36,37)22-11-9-21(38-2)10-12-22/h3-16H,17H2,1-2H3,(H,34,35)
InChIKeyFQTWZJQJVRMOOM-UHFFFAOYSA-N
MW556.56 g/mol
LogP6.18
Rot. Bonds8

About 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid

2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 21310955) has the molecular formula C28H23F3N2O5S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid
PubChem CID21310955
Molecular FormulaC28H23F3N2O5S
Molecular Weight556.56 g/mol
Exact Mass556.13
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccccc3C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C28H23F3N2O5S/c1-18-14-20(23-7-3-4-8-25(23)28(29,30)31)15-24(27(34)35)26(18)33(17-19-6-5-13-32-16-19)39(36,37)22-11-9-21(38-2)10-12-22/h3-16H,17H2,1-2H3,(H,34,35)
InChIKeyFQTWZJQJVRMOOM-UHFFFAOYSA-N
XLogP6.18
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid (CID 21310955) is 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccccc3C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is FQTWZJQJVRMOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5S/c1-18-14-20(23-7-3-4-8-25(23)28(29,30)31)15-24(27(34)35)26(18)33(17-19-6-5-13-32-16-19)39(36,37)22-11-9-21(38-2)10-12-22/h3-16H,17H2,1-2H3,(H,34,35).
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid?
2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 556.56 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 21310955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).