N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide

C18H16F3NO3S — CID 9246455

IUPACN-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide
SMILESC=CCS(=O)(=O)c1ccc(C)c(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO3S/c1-3-9-26(24,25)15-8-7-12(2)16(11-15)22-17(23)13-5-4-6-14(10-13)18(19,20)21/h3-8,10-11H,1,9H2,2H3,(H,22,23)
InChIKeyYJQUXLXIBGJKKC-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.23
Rot. Bonds5

About N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide

N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide (PubChem CID 9246455) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide
PubChem CID9246455
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC NameN-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide
SMILESC=CCS(=O)(=O)c1ccc(C)c(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3NO3S/c1-3-9-26(24,25)15-8-7-12(2)16(11-15)22-17(23)13-5-4-6-14(10-13)18(19,20)21/h3-8,10-11H,1,9H2,2H3,(H,22,23)
InChIKeyYJQUXLXIBGJKKC-UHFFFAOYSA-N
XLogP4.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
3-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66477560
2-(2-methylphenoxy)-N-(2-methyl-5-prop-2-enylsulfonylphenyl)acetamide
CID 9246472
2-(2-fluorophenoxy)-N-(2-methyl-5-prop-2-enylsulfonylphenyl)acetamide
CID 9246477
3-fluoro-N-(2-methyl-5-sulfamoylphenyl)benzamide
CID 4155198
N-[3-methyl-4-[(3-methylsulfonylbenzoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 46542208
N-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 26522930
N-(2,5-dimethylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2094760
N-(2-bromophenyl)-3-(trifluoromethyl)benzamide
CID 2561322
4-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66480354
N-methylsulfonyl-3-(trifluoromethyl)benzamide
CID 47232687
4-(methylamino)-2-methylsulfonyl-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrimidine-5-carboxamide
CID 122633671

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide (CID 9246455) is N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide is C=CCS(=O)(=O)c1ccc(C)c(NC(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide?
The InChIKey is YJQUXLXIBGJKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-3-9-26(24,25)15-8-7-12(2)16(11-15)22-17(23)13-5-4-6-14(10-13)18(19,20)21/h3-8,10-11H,1,9H2,2H3,(H,22,23).
What are the key properties of N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide?
N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide has a molecular weight of 383.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-prop-2-enylsulfonylphenyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 9246455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).