(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide

C26H24BrN3O2S — CID 154594308

IUPAC(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(N(C)CCC#N)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H24BrN3O2S/c1-20-4-15-25(16-5-20)33(31,32)29-26(22-9-11-23(27)12-10-22)17-8-21-6-13-24(14-7-21)30(2)19-3-18-28/h4-17H,3,19H2,1-2H3/b17-8+,29-26+
InChIKeyPUDZZJFNZZHRPW-ILKXMJLZSA-N
MW522.47 g/mol
LogP6.00
Rot. Bonds8

About (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide

(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide (PubChem CID 154594308) has the molecular formula C26H24BrN3O2S and a molecular weight of 522.47 g/mol. Its IUPAC name is (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
PubChem CID154594308
Molecular FormulaC26H24BrN3O2S
Molecular Weight522.47 g/mol
Exact Mass521.08
IUPAC Name(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(N(C)CCC#N)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H24BrN3O2S/c1-20-4-15-25(16-5-20)33(31,32)29-26(22-9-11-23(27)12-10-22)17-8-21-6-13-24(14-7-21)30(2)19-3-18-28/h4-17H,3,19H2,1-2H3/b17-8+,29-26+
InChIKeyPUDZZJFNZZHRPW-ILKXMJLZSA-N
XLogP6.00
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594169
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 2725204
(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594138
3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile
CID 146609408
2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
CID 76558877
methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate
CID 135071488
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
(NZ)-4-methyl-N-[(E)-3-naphthalen-1-yl-1-phenylprop-2-enylidene]benzenesulfonamide
CID 139236527
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
3-[4-[2-(4-bromophenyl)-1,6-dimethylpyridin-1-ium-4-yl]-N-methylanilino]propanenitrile iodide
CID 158762719
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide (CID 154594308) is (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(N(C)CCC#N)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide?
The InChIKey is PUDZZJFNZZHRPW-ILKXMJLZSA-N. The full InChI is InChI=1S/C26H24BrN3O2S/c1-20-4-15-25(16-5-20)33(31,32)29-26(22-9-11-23(27)12-10-22)17-8-21-6-13-24(14-7-21)30(2)19-3-18-28/h4-17H,3,19H2,1-2H3/b17-8+,29-26+.
What are the key properties of (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide?
(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide has a molecular weight of 522.47 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154594308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).