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

C29H25F3N2O5S — CID 70095292

IUPACmethyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccccc2C(F)(F)F)cc(C)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H25F3N2O5S/c1-19-15-21(24-8-4-5-9-26(24)29(30,31)32)16-25(28(35)39-3)27(19)34(18-20-7-6-14-33-17-20)40(36,37)23-12-10-22(38-2)11-13-23/h4-17H,18H2,1-3H3
InChIKeyCMBWKTBCDQAOSD-UHFFFAOYSA-N
MW570.59 g/mol
LogP6.27
Rot. Bonds8

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

methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate (PubChem CID 70095292) has the molecular formula C29H25F3N2O5S and a molecular weight of 570.59 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate
PubChem CID70095292
Molecular FormulaC29H25F3N2O5S
Molecular Weight570.59 g/mol
Exact Mass570.14
IUPAC Namemethyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccccc2C(F)(F)F)cc(C)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H25F3N2O5S/c1-19-15-21(24-8-4-5-9-26(24)29(30,31)32)16-25(28(35)39-3)27(19)34(18-20-7-6-14-33-17-20)40(36,37)23-12-10-22(38-2)11-13-23/h4-17H,18H2,1-3H3
InChIKeyCMBWKTBCDQAOSD-UHFFFAOYSA-N
XLogP6.27
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate (CID 70095292) is methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(-c2ccccc2C(F)(F)F)cc(C)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate?
The InChIKey is CMBWKTBCDQAOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c1-19-15-21(24-8-4-5-9-26(24)29(30,31)32)16-25(28(35)39-3)27(19)34(18-20-7-6-14-33-17-20)40(36,37)23-12-10-22(38-2)11-13-23/h4-17H,18H2,1-3H3.
What are the key properties of methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate?
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate has a molecular weight of 570.59 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[2-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 70095292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).