(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide

C21H16F3NO2S — CID 134997728

IUPAC(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H16F3NO2S/c1-15-7-13-19(14-8-15)28(26,27)25-20(16-5-3-2-4-6-16)17-9-11-18(12-10-17)21(22,23)24/h2-14H,1H3/b25-20+
InChIKeyPSOGHJROKRKWCG-LKUDQCMESA-N
MW403.43 g/mol
LogP5.24
Rot. Bonds4

About (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide

(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide (PubChem CID 134997728) has the molecular formula C21H16F3NO2S and a molecular weight of 403.43 g/mol. Its IUPAC name is (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
PubChem CID134997728
Molecular FormulaC21H16F3NO2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H16F3NO2S/c1-15-7-13-19(14-8-15)28(26,27)25-20(16-5-3-2-4-6-16)17-9-11-18(12-10-17)21(22,23)24/h2-14H,1H3/b25-20+
InChIKeyPSOGHJROKRKWCG-LKUDQCMESA-N
XLogP5.24
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.24
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-[(3-chlorophenyl)-phenylmethylidene]-4-methylbenzenesulfonamide
CID 134997731
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
N-[(4-methylphenyl)-oxo-[4-(trifluoromethyl)anilino]-λ6-sulfanylidene]benzamide
CID 53230438
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
N'-(4-methylphenyl)sulfonyl-4-phenylbenzenecarboximidamide
CID 171485898
4-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 720211
(NE)-4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethylidene]benzenesulfonamide
CID 71816820
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906

Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide (CID 134997728) is (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide?
The InChIKey is PSOGHJROKRKWCG-LKUDQCMESA-N. The full InChI is InChI=1S/C21H16F3NO2S/c1-15-7-13-19(14-8-15)28(26,27)25-20(16-5-3-2-4-6-16)17-9-11-18(12-10-17)21(22,23)24/h2-14H,1H3/b25-20+.
What are the key properties of (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide?
(NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide has a molecular weight of 403.43 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide is sourced from PubChem (CID 134997728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).