N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide

C17H16F3NO4S — CID 60617975

IUPACN-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H16F3NO4S/c1-10-4-5-12(8-11(10)2)16(22)21-14-9-13(6-7-15(14)25-3)26(23,24)17(18,19)20/h4-9H,1-3H3,(H,21,22)
InChIKeyPXVBIVXAAIERKF-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.86
Rot. Bonds4

About N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide

N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide (PubChem CID 60617975) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide
PubChem CID60617975
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC NameN-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H16F3NO4S/c1-10-4-5-12(8-11(10)2)16(22)21-14-9-13(6-7-15(14)25-3)26(23,24)17(18,19)20/h4-9H,1-3H3,(H,21,22)
InChIKeyPXVBIVXAAIERKF-UHFFFAOYSA-N
XLogP3.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4795128
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3,4-dimethoxybenzamide
CID 7921753
N-[2-methoxy-5-(methylsulfamoyl)phenyl]-4-methylbenzamide
CID 6459882
N-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]acetamide
CID 825465
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
CID 139946873
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-fluorobenzamide
CID 7750677
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-iodobenzamide
CID 26901201
N-(2-methoxy-5-sulfamoylphenyl)benzamide
CID 2985802
3-benzamido-4-methoxybenzenesulfonyl chloride
CID 43140030
3-(dimethylsulfamoyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 55341476
4-tert-butyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 30399035

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide (CID 60617975) is N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide is COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide?
The InChIKey is PXVBIVXAAIERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-10-4-5-12(8-11(10)2)16(22)21-14-9-13(6-7-15(14)25-3)26(23,24)17(18,19)20/h4-9H,1-3H3,(H,21,22).
What are the key properties of N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide?
N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide has a molecular weight of 387.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethylsulfonyl)phenyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 60617975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).