N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide

C30H20F6N2O4S2 — CID 57339042

IUPACN-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(/N=C1/C(c2ccccc2)=C(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H20F6N2O4S2/c31-29(32,33)21-11-15-23(16-12-21)43(39,40)37-27-25(19-7-3-1-4-8-19)28(26(27)20-9-5-2-6-10-20)38-44(41,42)24-17-13-22(14-18-24)30(34,35)36/h1-18,25,37H/b38-28+
InChIKeyPYUWUCDPTPAMNI-HXPUERGNSA-N
MW650.62 g/mol
LogP7.04
Rot. Bonds7

About N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 57339042) has the molecular formula C30H20F6N2O4S2 and a molecular weight of 650.62 g/mol. Its IUPAC name is N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID57339042
Molecular FormulaC30H20F6N2O4S2
Molecular Weight650.62 g/mol
Exact Mass650.08
IUPAC NameN-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(/N=C1/C(c2ccccc2)=C(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H20F6N2O4S2/c31-29(32,33)21-11-15-23(16-12-21)43(39,40)37-27-25(19-7-3-1-4-8-19)28(26(27)20-9-5-2-6-10-20)38-44(41,42)24-17-13-22(14-18-24)30(34,35)36/h1-18,25,37H/b38-28+
InChIKeyPYUWUCDPTPAMNI-HXPUERGNSA-N
XLogP7.04
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.62
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid
CID 57338971
N-(5-phenyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 155009376
N-(5-phenyl-3,4-dihydro-1H-pyridin-2-ylidene)-4-(trifluoromethyl)benzenesulfonamide
CID 157021116
N-hydroxy-4-(trifluoromethyl)benzenesulfonamide
CID 24748525
N-(2,6-dichlorophenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 112769183
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 3778780
(NE)-N-benzylidene-4-(trifluoromethyl)benzenesulfonamide
CID 23240617
N-(2-tert-butylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3526040
N-(2-formylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 22185560
phosphane;trifluoromethylbenzene
CID 175486194
N-[(1R)-6-methoxy-3-(2-phenylethynyl)-1-[4-(trifluoromethyl)phenyl]-1H-inden-2-yl]-4-methylbenzenesulfonamide
CID 138969332
4-(trifluoromethyl)-N'-[4-(trifluoromethyl)phenyl]benzenesulfonohydrazide
CID 20705865

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 57339042) is N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(/N=C1/C(c2ccccc2)=C(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C1c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PYUWUCDPTPAMNI-HXPUERGNSA-N. The full InChI is InChI=1S/C30H20F6N2O4S2/c31-29(32,33)21-11-15-23(16-12-21)43(39,40)37-27-25(19-7-3-1-4-8-19)28(26(27)20-9-5-2-6-10-20)38-44(41,42)24-17-13-22(14-18-24)30(34,35)36/h1-18,25,37H/b38-28+.
What are the key properties of N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 650.62 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57339042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).