N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H27Cl2N3O5S — CID 21386103

IUPACN-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C32H27Cl2N3O5S/c1-41-28-13-8-20(15-29(28)42-2)14-27(37-31(39)21-6-4-3-5-7-21)32(40)36-24-9-11-26(12-10-24)43-19-30(38)35-25-17-22(33)16-23(34)18-25/h3-18H,19H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b27-14-
InChIKeyLQRNRROFXOARRK-VYYCAZPPSA-N
MW636.56 g/mol
LogP7.15
Rot. Bonds11

About N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386103) has the molecular formula C32H27Cl2N3O5S and a molecular weight of 636.56 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21386103
Molecular FormulaC32H27Cl2N3O5S
Molecular Weight636.56 g/mol
Exact Mass635.10
IUPAC NameN-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1OC
InChIInChI=1S/C32H27Cl2N3O5S/c1-41-28-13-8-20(15-29(28)42-2)14-27(37-31(39)21-6-4-3-5-7-21)32(40)36-24-9-11-26(12-10-24)43-19-30(38)35-25-17-22(33)16-23(34)18-25/h3-18H,19H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b27-14-
InChIKeyLQRNRROFXOARRK-VYYCAZPPSA-N
XLogP7.15
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 57.15
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-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386090
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714095
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386125
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308317
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386105
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21386087
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308281
N-[(Z)-3-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190502
N-[(E)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19308300
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307412
N-[(Z)-3-[4-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191903
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385674

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21386103) is N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1OC.
What is the InChIKey of N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is LQRNRROFXOARRK-VYYCAZPPSA-N. The full InChI is InChI=1S/C32H27Cl2N3O5S/c1-41-28-13-8-20(15-29(28)42-2)14-27(37-31(39)21-6-4-3-5-7-21)32(40)36-24-9-11-26(12-10-24)43-19-30(38)35-25-17-22(33)16-23(34)18-25/h3-18H,19H2,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b27-14-.
What are the key properties of N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 636.56 g/mol, XLogP of 7.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).