N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H30ClN3O5S — CID 19305921

IUPACN-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc(OC)c1
InChIInChI=1S/C33H30ClN3O5S/c1-21(31(38)36-26-17-27(41-2)20-28(18-26)42-3)43-29-11-7-10-25(19-29)35-33(40)30(16-22-12-14-24(34)15-13-22)37-32(39)23-8-5-4-6-9-23/h4-21H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-16-
InChIKeyACRMQUBHQJZPIW-UHBFCERESA-N
MW616.14 g/mol
LogP6.89
Rot. Bonds11

About N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305921) has the molecular formula C33H30ClN3O5S and a molecular weight of 616.14 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19305921
Molecular FormulaC33H30ClN3O5S
Molecular Weight616.14 g/mol
Exact Mass615.16
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc(OC)c1
InChIInChI=1S/C33H30ClN3O5S/c1-21(31(38)36-26-17-27(41-2)20-28(18-26)42-3)43-29-11-7-10-25(19-29)35-33(40)30(16-22-12-14-24(34)15-13-22)37-32(39)23-8-5-4-6-9-23/h4-21H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-16-
InChIKeyACRMQUBHQJZPIW-UHBFCERESA-N
XLogP6.89
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.14
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311105
N-[(E)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308804
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306065
3-[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19305940
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-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308769
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-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305909
N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307361
N-[(E)-1-(4-chlorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305898
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386444
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307907

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305921) is N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccc(Cl)cc3)NC(=O)c3ccccc3)c2)cc(OC)c1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ACRMQUBHQJZPIW-UHBFCERESA-N. The full InChI is InChI=1S/C33H30ClN3O5S/c1-21(31(38)36-26-17-27(41-2)20-28(18-26)42-3)43-29-11-7-10-25(19-29)35-33(40)30(16-22-12-14-24(34)15-13-22)37-32(39)23-8-5-4-6-9-23/h4-21H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-16-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 616.14 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).