4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide

C13H13F6NO2S — CID 152780195

IUPAC4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=CC(CC(F)(F)F)CC(F)(F)F)cc1
InChIInChI=1S/C13H13F6NO2S/c1-9-2-4-11(5-3-9)23(21,22)20-8-10(6-12(14,15)16)7-13(17,18)19/h2-5,8,10H,6-7H2,1H3
InChIKeyLNEGCUFERWGIAT-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.28
Rot. Bonds5

About 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide

4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide (PubChem CID 152780195) has the molecular formula C13H13F6NO2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide
PubChem CID152780195
Molecular FormulaC13H13F6NO2S
Molecular Weight361.31 g/mol
Exact Mass361.06
IUPAC Name4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=CC(CC(F)(F)F)CC(F)(F)F)cc1
InChIInChI=1S/C13H13F6NO2S/c1-9-2-4-11(5-3-9)23(21,22)20-8-10(6-12(14,15)16)7-13(17,18)19/h2-5,8,10H,6-7H2,1H3
InChIKeyLNEGCUFERWGIAT-UHFFFAOYSA-N
XLogP4.28
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-(2-ethoxypropylidene)-4-methylbenzenesulfonamide
CID 23599394
(NZ)-4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfinamide
CID 87452018
4-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 720211
(NE)-N-[(E)-but-2-enylidene]-4-methylbenzenesulfonamide
CID 177419048
(NZ)-4-methyl-N-[[3-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 110518853
(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
N-ethyl-N-methyl-N'-(4-methylphenyl)sulfonylmethanimidamide
CID 146170089
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene
CID 162047256
N-[(2,3-difluorophenyl)methylidene]-4-methylbenzenesulfonamide
CID 71417577
4-methyl-N-[(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 86015739
ethyl (2E)-2-(4-methylphenyl)sulfonyliminoacetate
CID 10923109

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide (CID 152780195) is 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)N=CC(CC(F)(F)F)CC(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide?
The InChIKey is LNEGCUFERWGIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2S/c1-9-2-4-11(5-3-9)23(21,22)20-8-10(6-12(14,15)16)7-13(17,18)19/h2-5,8,10H,6-7H2,1H3.
What are the key properties of 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide?
4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide is sourced from PubChem (CID 152780195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).