3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide

C25H21F3N2O3S — CID 22042572

IUPAC3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide
SMILESCc1cc(C(O)(/C=C/c2ccccc2)C(F)(F)F)ccc1N(C)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C25H21F3N2O3S/c1-18-15-21(24(31,25(26,27)28)14-13-19-7-4-3-5-8-19)11-12-23(18)30(2)34(32,33)22-10-6-9-20(16-22)17-29/h3-16,31H,1-2H3/b14-13+
InChIKeyHGPVOLXNXPRNQZ-BUHFOSPRSA-N
MW486.52 g/mol
LogP5.16
Rot. Bonds6

About 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide

3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide (PubChem CID 22042572) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide
PubChem CID22042572
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide
SMILESCc1cc(C(O)(/C=C/c2ccccc2)C(F)(F)F)ccc1N(C)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C25H21F3N2O3S/c1-18-15-21(24(31,25(26,27)28)14-13-19-7-4-3-5-8-19)11-12-23(18)30(2)34(32,33)22-10-6-9-20(16-22)17-29/h3-16,31H,1-2H3/b14-13+
InChIKeyHGPVOLXNXPRNQZ-BUHFOSPRSA-N
XLogP5.16
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide
CID 142017251
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55123589
2,5-dichloro-N-methyl-N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl)phenyl]thiophene-3-sulfonamide
CID 70035549
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247
3-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384532
N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704115
(E)-1-(benzenesulfonyl)-1,1-difluoro-2,4-diphenylbut-3-en-2-ol
CID 102474223
N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 20704114
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
tert-butyl N-(benzenesulfonylmethyl)-N-(4-cyano-2-methylphenyl)carbamate
CID 86732338
3-[(1E,3R)-3-hydroxy-1-phenylhexa-1,5-dien-3-yl]benzonitrile
CID 50924177
2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
CID 79268636

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide (CID 22042572) is 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide is Cc1cc(C(O)(/C=C/c2ccccc2)C(F)(F)F)ccc1N(C)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide?
The InChIKey is HGPVOLXNXPRNQZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-18-15-21(24(31,25(26,27)28)14-13-19-7-4-3-5-8-19)11-12-23(18)30(2)34(32,33)22-10-6-9-20(16-22)17-29/h3-16,31H,1-2H3/b14-13+.
What are the key properties of 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide?
3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide has a molecular weight of 486.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22042572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).