N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide

C16H14F3NO3S — CID 71388181

IUPACN-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(C(=O)c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H14F3NO3S/c1-10-6-7-13(8-11(10)2)15(21)12-4-3-5-14(9-12)20-24(22,23)16(17,18)19/h3-9,20H,1-2H3
InChIKeyKXSYNKNQSAARPD-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.80
Rot. Bonds4

About N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 71388181) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID71388181
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC NameN-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESCc1ccc(C(=O)c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1C
InChIInChI=1S/C16H14F3NO3S/c1-10-6-7-13(8-11(10)2)15(21)12-4-3-5-14(9-12)20-24(22,23)16(17,18)19/h3-9,20H,1-2H3
InChIKeyKXSYNKNQSAARPD-UHFFFAOYSA-N
XLogP3.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-[3-(methylamino)phenyl]methanone
CID 116917283
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
2-methylpropane;1,1,1-trifluoro-N-(3-methylphenyl)methanesulfonamide
CID 142166651
1,1,1-trifluoro-N-[3-(4-methylphenyl)phenyl]methanesulfonamide
CID 175234546
N-[3-(3,4-dimethylbenzoyl)phenyl]-3-methylbutanamide
CID 766020
2-cyano-N-[3-(3,4-dimethylbenzoyl)phenyl]acetamide
CID 168520748
ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 92676130
3-[[3-(cyclopropylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 22109123
N-[3-(4-chlorobenzoyl)phenyl]methanesulfonamide
CID 110427114
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 43885864
N-[3-[5-(3-ethoxyphenyl)thiophene-2-carbonyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 162534508

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 71388181) is N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide is Cc1ccc(C(=O)c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1C.
What is the InChIKey of N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is KXSYNKNQSAARPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-10-6-7-13(8-11(10)2)15(21)12-4-3-5-14(9-12)20-24(22,23)16(17,18)19/h3-9,20H,1-2H3.
What are the key properties of N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 357.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethylbenzoyl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71388181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).