(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide

C22H17Br2NO2S — CID 154594169

IUPAC(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17Br2NO2S/c1-16-2-13-21(14-3-16)28(26,27)25-22(18-7-11-20(24)12-8-18)15-6-17-4-9-19(23)10-5-17/h2-15H,1H3/b15-6+,25-22+
InChIKeyBELJAXBAVZIPOT-UPWIAWBISA-N
MW519.26 g/mol
LogP6.41
Rot. Bonds5

About (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide

(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide (PubChem CID 154594169) has the molecular formula C22H17Br2NO2S and a molecular weight of 519.26 g/mol. Its IUPAC name is (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
PubChem CID154594169
Molecular FormulaC22H17Br2NO2S
Molecular Weight519.26 g/mol
Exact Mass516.93
IUPAC Name(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17Br2NO2S/c1-16-2-13-21(14-3-16)28(26,27)25-22(18-7-11-20(24)12-8-18)15-6-17-4-9-19(23)10-5-17/h2-15H,1H3/b15-6+,25-22+
InChIKeyBELJAXBAVZIPOT-UPWIAWBISA-N
XLogP6.41
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.26
LogP ≤ 56.41
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-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594308
(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594138
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(NZ)-4-methyl-N-[(E)-3-naphthalen-1-yl-1-phenylprop-2-enylidene]benzenesulfonamide
CID 139236527
ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 139201593
diethyl (2E)-2-[(2E)-2-(4-bromophenyl)-2-(4-methylphenyl)sulfonyliminoethylidene]-5-methylidenehexanedioate
CID 139038805
methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate
CID 135071488
(NE)-N-[(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)prop-2-enylidene]hydroxylamine
CID 11121251
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
ethyl (E,2Z)-4-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711088
(NZ)-N-[(E)-1-(4-bromophenyl)-3-phenylprop-2-enylidene]hydroxylamine
CID 102079705
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide (CID 154594169) is (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide?
The InChIKey is BELJAXBAVZIPOT-UPWIAWBISA-N. The full InChI is InChI=1S/C22H17Br2NO2S/c1-16-2-13-21(14-3-16)28(26,27)25-22(18-7-11-20(24)12-8-18)15-6-17-4-9-19(23)10-5-17/h2-15H,1H3/b15-6+,25-22+.
What are the key properties of (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide?
(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide has a molecular weight of 519.26 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154594169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).