N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C31H24BrClFN3O3S — CID 19315108

IUPACN-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C31H24BrClFN3O3S/c1-19(29(38)35-24-14-15-27(34)26(33)18-24)41-25-9-5-8-23(17-25)36-31(40)28(16-20-10-12-22(32)13-11-20)37-30(39)21-6-3-2-4-7-21/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)/b28-16-
InChIKeyYMUMBWSOTNFUBT-NTFVMDSBSA-N
MW652.97 g/mol
LogP7.77
Rot. Bonds9

About N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315108) has the molecular formula C31H24BrClFN3O3S and a molecular weight of 652.97 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19315108
Molecular FormulaC31H24BrClFN3O3S
Molecular Weight652.97 g/mol
Exact Mass651.04
IUPAC NameN-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C31H24BrClFN3O3S/c1-19(29(38)35-24-14-15-27(34)26(33)18-24)41-25-9-5-8-23(17-25)36-31(40)28(16-20-10-12-22(32)13-11-20)37-30(39)21-6-3-2-4-7-21/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)/b28-16-
InChIKeyYMUMBWSOTNFUBT-NTFVMDSBSA-N
XLogP7.77
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.97
LogP ≤ 57.77
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-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308772
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)-1-(4-bromophenyl)-3-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315113
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189983
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188093
N-[(E)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314244
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19321480
3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19305940
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191032
N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315158
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315140

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315108) is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YMUMBWSOTNFUBT-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H24BrClFN3O3S/c1-19(29(38)35-24-14-15-27(34)26(33)18-24)41-25-9-5-8-23(17-25)36-31(40)28(16-20-10-12-22(32)13-11-20)37-30(39)21-6-3-2-4-7-21/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)/b28-16-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 652.97 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).