4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide

C24H22F3N5O3S — CID 162603854

IUPAC4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide
SMILESCN(Cc1ccc(/C(N)=C(/N)NS(=O)(=O)c2ccc(C#N)cc2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N5O3S/c1-32(19-8-10-20(11-9-19)35-24(25,26)27)15-17-2-6-18(7-3-17)22(29)23(30)31-36(33,34)21-12-4-16(14-28)5-13-21/h2-13,31H,15,29-30H2,1H3/b23-22+
InChIKeyJCRDJNFLYGWXDY-GHVJWSGMSA-N
MW517.53 g/mol
LogP3.62
Rot. Bonds8

About 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide

4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide (PubChem CID 162603854) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide
PubChem CID162603854
Molecular FormulaC24H22F3N5O3S
Molecular Weight517.53 g/mol
Exact Mass517.14
IUPAC Name4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide
SMILESCN(Cc1ccc(/C(N)=C(/N)NS(=O)(=O)c2ccc(C#N)cc2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22F3N5O3S/c1-32(19-8-10-20(11-9-19)35-24(25,26)27)15-17-2-6-18(7-3-17)22(29)23(30)31-36(33,34)21-12-4-16(14-28)5-13-21/h2-13,31H,15,29-30H2,1H3/b23-22+
InChIKeyJCRDJNFLYGWXDY-GHVJWSGMSA-N
XLogP3.62
TPSA134.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235768
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzonitrile
CID 118578762
4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile
CID 147031547
4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfamoyl]benzamide
CID 87032752
4-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 39860972
6-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]pyridazine-3-carbonitrile
CID 133433734
N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 39860929
N-methyl-4-propan-2-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55761591
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 135354066
(4-cyanophenyl)methyl 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2368222
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide (CID 162603854) is 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide is CN(Cc1ccc(/C(N)=C(/N)NS(=O)(=O)c2ccc(C#N)cc2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide?
The InChIKey is JCRDJNFLYGWXDY-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c1-32(19-8-10-20(11-9-19)35-24(25,26)27)15-17-2-6-18(7-3-17)22(29)23(30)31-36(33,34)21-12-4-16(14-28)5-13-21/h2-13,31H,15,29-30H2,1H3/b23-22+.
What are the key properties of 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide?
4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide has a molecular weight of 517.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide is sourced from PubChem (CID 162603854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).