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

C33H29Cl2N3O4S — CID 19306932

IUPACN-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C33H29Cl2N3O4S/c1-3-30(33(41)37-24-11-7-13-26(19-24)42-2)43-27-14-8-12-25(20-27)36-32(40)29(17-22-15-16-23(34)18-28(22)35)38-31(39)21-9-5-4-6-10-21/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-17+
InChIKeyQFLRSGLGXVYHSP-STBIYBPSSA-N
MW634.59 g/mol
LogP7.92
Rot. Bonds11

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

N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306932) has the molecular formula C33H29Cl2N3O4S and a molecular weight of 634.59 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19306932
Molecular FormulaC33H29Cl2N3O4S
Molecular Weight634.59 g/mol
Exact Mass633.13
IUPAC NameN-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C33H29Cl2N3O4S/c1-3-30(33(41)37-24-11-7-13-26(19-24)42-2)43-27-14-8-12-25(20-27)36-32(40)29(17-22-15-16-23(34)18-28(22)35)38-31(39)21-9-5-4-6-10-21/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-17+
InChIKeyQFLRSGLGXVYHSP-STBIYBPSSA-N
XLogP7.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306941
N-[(E)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306920
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306065
N-[(Z)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309492
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305458
N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309500
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309203
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309812
N-[(Z)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309499
N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309495
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314098
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306932) is N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QFLRSGLGXVYHSP-STBIYBPSSA-N. The full InChI is InChI=1S/C33H29Cl2N3O4S/c1-3-30(33(41)37-24-11-7-13-26(19-24)42-2)43-27-14-8-12-25(20-27)36-32(40)29(17-22-15-16-23(34)18-28(22)35)38-31(39)21-9-5-4-6-10-21/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-17+.
What are the key properties of N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 634.59 g/mol, XLogP of 7.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).