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

C32H28Cl2N4O3S — CID 19308562

IUPACN-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(Cl)ccc3Cl)c2)cc1
InChIInChI=1S/C32H28Cl2N4O3S/c1-38(2)25-14-11-21(12-15-25)17-29(37-31(40)22-7-4-3-5-8-22)32(41)35-24-9-6-10-26(19-24)42-20-30(39)36-28-18-23(33)13-16-27(28)34/h3-19H,20H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/b29-17+
InChIKeyYGJMPVVIGCYPDD-STBIYBPSSA-N
MW619.57 g/mol
LogP7.20
Rot. Bonds10

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

N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308562) has the molecular formula C32H28Cl2N4O3S and a molecular weight of 619.57 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19308562
Molecular FormulaC32H28Cl2N4O3S
Molecular Weight619.57 g/mol
Exact Mass618.13
IUPAC NameN-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(Cl)ccc3Cl)c2)cc1
InChIInChI=1S/C32H28Cl2N4O3S/c1-38(2)25-14-11-21(12-15-25)17-29(37-31(40)22-7-4-3-5-8-22)32(41)35-24-9-6-10-26(19-24)42-20-30(39)36-28-18-23(33)13-16-27(28)34/h3-19H,20H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/b29-17+
InChIKeyYGJMPVVIGCYPDD-STBIYBPSSA-N
XLogP7.20
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.57
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308553
N-[(E)-3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308575
N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386303
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 19308490
N-[(E)-3-[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308849
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308599
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819
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-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305976
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313747
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312592
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 19308562) is N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(Cl)ccc3Cl)c2)cc1.
What is the InChIKey of N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YGJMPVVIGCYPDD-STBIYBPSSA-N. The full InChI is InChI=1S/C32H28Cl2N4O3S/c1-38(2)25-14-11-21(12-15-25)17-29(37-31(40)22-7-4-3-5-8-22)32(41)35-24-9-6-10-26(19-24)42-20-30(39)36-28-18-23(33)13-16-27(28)34/h3-19H,20H2,1-2H3,(H,35,41)(H,36,39)(H,37,40)/b29-17+.
What are the key properties of N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 619.57 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).