4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide

C16H11F6NO4S — CID 169373254

IUPAC4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H11F6NO4S/c1-9-2-5-11(6-3-9)28(25,26)23-13-7-4-10(27-16(20,21)22)8-12(13)14(24)15(17,18)19/h2-8,23H,1H3
InChIKeyNMUKJKSRGLHQNP-UHFFFAOYSA-N
MW427.32 g/mol
LogP4.44
Rot. Bonds5

About 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide

4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 169373254) has the molecular formula C16H11F6NO4S and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID169373254
Molecular FormulaC16H11F6NO4S
Molecular Weight427.32 g/mol
Exact Mass427.03
IUPAC Name4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H11F6NO4S/c1-9-2-5-11(6-3-9)28(25,26)23-13-7-4-10(27-16(20,21)22)8-12(13)14(24)15(17,18)19/h2-8,23H,1H3
InChIKeyNMUKJKSRGLHQNP-UHFFFAOYSA-N
XLogP4.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[4-methylsulfanyl-2-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 168865490
4-methyl-N-[4-propan-2-yl-2-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 171481855
2-tert-butyl-N-[4-methoxy-2-(2,2,2-trifluoroacetyl)phenyl]-4-methylbenzenesulfonamide
CID 175545105
N-tert-butyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 17154391
N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370005
N-(4-iodo-2-methylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 5092333
2-(benzenesulfonamido)-4-(trifluoromethoxy)benzoic acid
CID 68866362
5-[5-fluoro-2-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566201
N-tert-butyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 102223921
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
N-(3,5-dimethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 46102118
5-[3-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 59566184

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 169373254) is 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is NMUKJKSRGLHQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO4S/c1-9-2-5-11(6-3-9)28(25,26)23-13-7-4-10(27-16(20,21)22)8-12(13)14(24)15(17,18)19/h2-8,23H,1H3.
What are the key properties of 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide?
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 427.32 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 169373254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).