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

C30H21Cl4N3O3S — CID 19306836

IUPACN-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H21Cl4N3O3S/c31-20-10-9-19(26(34)15-20)11-27(37-29(39)18-5-2-1-3-6-18)30(40)36-23-7-4-8-25(16-23)41-17-28(38)35-24-13-21(32)12-22(33)14-24/h1-16H,17H2,(H,35,38)(H,36,40)(H,37,39)/b27-11+
InChIKeyUVUQWEUYRLAXKY-LUOAPIJWSA-N
MW645.40 g/mol
LogP8.44
Rot. Bonds9

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

N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306836) has the molecular formula C30H21Cl4N3O3S and a molecular weight of 645.40 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19306836
Molecular FormulaC30H21Cl4N3O3S
Molecular Weight645.40 g/mol
Exact Mass643.01
IUPAC NameN-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H21Cl4N3O3S/c31-20-10-9-19(26(34)15-20)11-27(37-29(39)18-5-2-1-3-6-18)30(40)36-23-7-4-8-25(16-23)41-17-28(38)35-24-13-21(32)12-22(33)14-24/h1-16H,17H2,(H,35,38)(H,36,40)(H,37,39)/b27-11+
InChIKeyUVUQWEUYRLAXKY-LUOAPIJWSA-N
XLogP8.44
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.40
LogP ≤ 58.44
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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306840
N-[(E)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306831
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319398
N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313162
N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306882
5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 21385090
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385038
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385040
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301201
N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19302453
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307988

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306836) is N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UVUQWEUYRLAXKY-LUOAPIJWSA-N. The full InChI is InChI=1S/C30H21Cl4N3O3S/c31-20-10-9-19(26(34)15-20)11-27(37-29(39)18-5-2-1-3-6-18)30(40)36-23-7-4-8-25(16-23)41-17-28(38)35-24-13-21(32)12-22(33)14-24/h1-16H,17H2,(H,35,38)(H,36,40)(H,37,39)/b27-11+.
What are the key properties of N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 645.40 g/mol, XLogP of 8.44, 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-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).