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

C33H29ClN4O4S — CID 21384186

IUPACN-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H29ClN4O4S/c1-21(31(40)36-27-13-11-26(12-14-27)35-22(2)39)43-29-17-15-28(16-18-29)37-33(42)30(20-23-7-6-10-25(34)19-23)38-32(41)24-8-4-3-5-9-24/h3-21H,1-2H3,(H,35,39)(H,36,40)(H,37,42)(H,38,41)/b30-20-
InChIKeyAOUBQRCNWATPBQ-COEJQBHMSA-N
MW613.14 g/mol
LogP6.83
Rot. Bonds10

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

N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384186) has the molecular formula C33H29ClN4O4S and a molecular weight of 613.14 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21384186
Molecular FormulaC33H29ClN4O4S
Molecular Weight613.14 g/mol
Exact Mass612.16
IUPAC NameN-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H29ClN4O4S/c1-21(31(40)36-27-13-11-26(12-14-27)35-22(2)39)43-29-17-15-28(16-18-29)37-33(42)30(20-23-7-6-10-25(34)19-23)38-32(41)24-8-4-3-5-9-24/h3-21H,1-2H3,(H,35,39)(H,36,40)(H,37,42)(H,38,41)/b30-20-
InChIKeyAOUBQRCNWATPBQ-COEJQBHMSA-N
XLogP6.83
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.14
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305595
N-[(Z)-3-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384138
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190034
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384298
N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22191404
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384973
N-[(Z)-3-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189776
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188092
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188511
ethyl 4-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 19305626
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384764
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191032

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384186) is N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)Nc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AOUBQRCNWATPBQ-COEJQBHMSA-N. The full InChI is InChI=1S/C33H29ClN4O4S/c1-21(31(40)36-27-13-11-26(12-14-27)35-22(2)39)43-29-17-15-28(16-18-29)37-33(42)30(20-23-7-6-10-25(34)19-23)38-32(41)24-8-4-3-5-9-24/h3-21H,1-2H3,(H,35,39)(H,36,40)(H,37,42)(H,38,41)/b30-20-.
What are the key properties of N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 613.14 g/mol, XLogP of 6.83, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).