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

C29H25F3N2O5S — CID 70095290

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)c1NC(c1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H25F3N2O5S/c1-18-15-20(23-8-4-5-9-25(23)29(30,31)32)16-24(28(35)39-3)26(18)34-27(19-7-6-14-33-17-19)40(36,37)22-12-10-21(38-2)11-13-22/h4-17,27,34H,1-3H3
InChIKeyDCHMKXUQEBAYBQ-UHFFFAOYSA-N
MW570.59 g/mol
LogP6.46
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 70095290) 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 CID70095290
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)c1NC(c1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H25F3N2O5S/c1-18-15-20(23-8-4-5-9-25(23)29(30,31)32)16-24(28(35)39-3)26(18)34-27(19-7-6-14-33-17-19)40(36,37)22-12-10-21(38-2)11-13-22/h4-17,27,34H,1-3H3
InChIKeyDCHMKXUQEBAYBQ-UHFFFAOYSA-N
XLogP6.46
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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 70095290) 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)c1NC(c1cccnc1)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 DCHMKXUQEBAYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c1-18-15-20(23-8-4-5-9-25(23)29(30,31)32)16-24(28(35)39-3)26(18)34-27(19-7-6-14-33-17-19)40(36,37)22-12-10-21(38-2)11-13-22/h4-17,27,34H,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 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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 70095290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).