N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H28BrN3O3S — CID 19313375

IUPACN-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C32H28BrN3O3S/c1-21-8-6-9-23(18-21)19-29(36-31(38)24-10-4-3-5-11-24)32(39)35-27-12-7-13-28(20-27)40-22(2)30(37)34-26-16-14-25(33)15-17-26/h3-20,22H,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-19+
InChIKeyZDLKWAFNCWKOSQ-VUTHCHCSSA-N
MW614.57 g/mol
LogP7.29
Rot. Bonds9

About N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313375) has the molecular formula C32H28BrN3O3S and a molecular weight of 614.57 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19313375
Molecular FormulaC32H28BrN3O3S
Molecular Weight614.57 g/mol
Exact Mass613.10
IUPAC NameN-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C32H28BrN3O3S/c1-21-8-6-9-23(18-21)19-29(36-31(38)24-10-4-3-5-11-24)32(39)35-27-12-7-13-28(20-27)40-22(2)30(37)34-26-16-14-25(33)15-17-26/h3-20,22H,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-19+
InChIKeyZDLKWAFNCWKOSQ-VUTHCHCSSA-N
XLogP7.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313684
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315144
N-[(Z)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313685
5-[2-[3-[[(E)-2-benzamido-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 19313438
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308191
N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305595
N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314850
N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313384
N-[(Z)-3-[3-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313681
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315140
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309055
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315340

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313375) is N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(Br)cc3)c2)c1.
What is the InChIKey of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZDLKWAFNCWKOSQ-VUTHCHCSSA-N. The full InChI is InChI=1S/C32H28BrN3O3S/c1-21-8-6-9-23(18-21)19-29(36-31(38)24-10-4-3-5-11-24)32(39)35-27-12-7-13-28(20-27)40-22(2)30(37)34-26-16-14-25(33)15-17-26/h3-20,22H,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-19+.
What are the key properties of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 614.57 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).