N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H23Cl4N3O3S — CID 19306763

IUPACN-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H23Cl4N3O3S/c1-18(29(39)36-23-12-13-25(33)27(35)17-23)42-24-9-5-8-22(16-24)37-31(41)28(14-20-10-11-21(32)15-26(20)34)38-30(40)19-6-3-2-4-7-19/h2-18H,1H3,(H,36,39)(H,37,41)(H,38,40)/b28-14+
InChIKeyBFTKSJPCCIIYFJ-CCVNUDIWSA-N
MW659.42 g/mol
LogP8.83
Rot. Bonds9

About N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306763) has the molecular formula C31H23Cl4N3O3S and a molecular weight of 659.42 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19306763
Molecular FormulaC31H23Cl4N3O3S
Molecular Weight659.42 g/mol
Exact Mass657.02
IUPAC NameN-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H23Cl4N3O3S/c1-18(29(39)36-23-12-13-25(33)27(35)17-23)42-24-9-5-8-22(16-24)37-31(41)28(14-20-10-11-21(32)15-26(20)34)38-30(40)19-6-3-2-4-7-19/h2-18H,1H3,(H,36,39)(H,37,41)(H,38,40)/b28-14+
InChIKeyBFTKSJPCCIIYFJ-CCVNUDIWSA-N
XLogP8.83
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.42
LogP ≤ 58.83
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-[(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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306786
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 21385020
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302431
N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308491
N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306780
N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307095
4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 19307019
N-[(Z)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305595
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
5-[2-[3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19304785
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 21385033

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306763) is N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BFTKSJPCCIIYFJ-CCVNUDIWSA-N. The full InChI is InChI=1S/C31H23Cl4N3O3S/c1-18(29(39)36-23-12-13-25(33)27(35)17-23)42-24-9-5-8-22(16-24)37-31(41)28(14-20-10-11-21(32)15-26(20)34)38-30(40)19-6-3-2-4-7-19/h2-18H,1H3,(H,36,39)(H,37,41)(H,38,40)/b28-14+.
What are the key properties of N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 659.42 g/mol, XLogP of 8.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).