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

C31H25BrFN3O3S — CID 19310494

IUPACN-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C31H25BrFN3O3S/c1-20(29(37)35-27-13-6-5-12-26(27)32)40-25-11-7-10-24(19-25)34-31(39)28(18-21-14-16-23(33)17-15-21)36-30(38)22-8-3-2-4-9-22/h2-20H,1H3,(H,34,39)(H,35,37)(H,36,38)/b28-18-
InChIKeyRTKGNVSRTOPVPS-VEILYXNESA-N
MW618.53 g/mol
LogP7.12
Rot. Bonds9

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

N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310494) has the molecular formula C31H25BrFN3O3S and a molecular weight of 618.53 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19310494
Molecular FormulaC31H25BrFN3O3S
Molecular Weight618.53 g/mol
Exact Mass617.08
IUPAC NameN-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C31H25BrFN3O3S/c1-20(29(37)35-27-13-6-5-12-26(27)32)40-25-11-7-10-24(19-25)34-31(39)28(18-21-14-16-23(33)17-15-21)36-30(38)22-8-3-2-4-9-22/h2-20H,1H3,(H,34,39)(H,35,37)(H,36,38)/b28-18-
InChIKeyRTKGNVSRTOPVPS-VEILYXNESA-N
XLogP7.12
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 57.12
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-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308766
N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310492
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315144
4-[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 19310555
N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310525
N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315117
N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19320320
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-fluorophenyl)-3-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19320329
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-[(E)-1-(4-methylphenyl)-3-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19313694
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)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310494) is N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br.
What is the InChIKey of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RTKGNVSRTOPVPS-VEILYXNESA-N. The full InChI is InChI=1S/C31H25BrFN3O3S/c1-20(29(37)35-27-13-6-5-12-26(27)32)40-25-11-7-10-24(19-25)34-31(39)28(18-21-14-16-23(33)17-15-21)36-30(38)22-8-3-2-4-9-22/h2-20H,1H3,(H,34,39)(H,35,37)(H,36,38)/b28-18-.
What are the key properties of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 618.53 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).