N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H27Cl2N3O3S — CID 19300365

IUPACN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)N(c2ccccc2)c2ccccc2)c1)/C(=C\c1c(Cl)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C36H27Cl2N3O3S/c37-31-20-11-21-32(38)30(31)23-33(40-35(43)25-12-4-1-5-13-25)36(44)39-26-14-10-19-29(22-26)45-24-34(42)41(27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-23H,24H2,(H,39,44)(H,40,43)/b33-23+
InChIKeyTUDCJJCCUDMPQC-GZZLJNBRSA-N
MW652.60 g/mol
LogP8.86
Rot. Bonds10

About N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19300365) has the molecular formula C36H27Cl2N3O3S and a molecular weight of 652.60 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19300365
Molecular FormulaC36H27Cl2N3O3S
Molecular Weight652.60 g/mol
Exact Mass651.12
IUPAC NameN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)N(c2ccccc2)c2ccccc2)c1)/C(=C\c1c(Cl)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C36H27Cl2N3O3S/c37-31-20-11-21-32(38)30(31)23-33(40-35(43)25-12-4-1-5-13-25)36(44)39-26-14-10-19-29(22-26)45-24-34(42)41(27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-23H,24H2,(H,39,44)(H,40,43)/b33-23+
InChIKeyTUDCJJCCUDMPQC-GZZLJNBRSA-N
XLogP8.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.60
LogP ≤ 58.86
H-Bond Donors ≤ 52
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)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300618
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
2-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19307172
methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300195
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307126
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301089
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319483
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 21385310
N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308553
3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 19305146

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19300365) is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)N(c2ccccc2)c2ccccc2)c1)/C(=C\c1c(Cl)cccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is TUDCJJCCUDMPQC-GZZLJNBRSA-N. The full InChI is InChI=1S/C36H27Cl2N3O3S/c37-31-20-11-21-32(38)30(31)23-33(40-35(43)25-12-4-1-5-13-25)36(44)39-26-14-10-19-29(22-26)45-24-34(42)41(27-15-6-2-7-16-27)28-17-8-3-9-18-28/h1-23H,24H2,(H,39,44)(H,40,43)/b33-23+.
What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 652.60 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).