N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H29Cl2N3O4S — CID 19309500

IUPACN-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H29Cl2N3O4S/c1-3-30(33(41)37-26-18-23(34)17-24(35)19-26)43-28-14-8-12-25(20-28)36-32(40)29(16-21-9-7-13-27(15-21)42-2)38-31(39)22-10-5-4-6-11-22/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-16-
InChIKeyUOSKNELDTGBVQQ-MWLSYYOVSA-N
MW634.59 g/mol
LogP7.92
Rot. Bonds11

About N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309500) has the molecular formula C33H29Cl2N3O4S and a molecular weight of 634.59 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19309500
Molecular FormulaC33H29Cl2N3O4S
Molecular Weight634.59 g/mol
Exact Mass633.13
IUPAC NameN-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C33H29Cl2N3O4S/c1-3-30(33(41)37-26-18-23(34)17-24(35)19-26)43-28-14-8-12-25(20-28)36-32(40)29(16-21-9-7-13-27(15-21)42-2)38-31(39)22-10-5-4-6-11-22/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-16-
InChIKeyUOSKNELDTGBVQQ-MWLSYYOVSA-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-[(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-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309492
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-[(Z)-3-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309522
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-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309523
5-[2-[3-[[(Z)-2-benzamido-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 19309550
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907
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
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313522
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304883
N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314962

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UOSKNELDTGBVQQ-MWLSYYOVSA-N. The full InChI is InChI=1S/C33H29Cl2N3O4S/c1-3-30(33(41)37-26-18-23(34)17-24(35)19-26)43-28-14-8-12-25(20-28)36-32(40)29(16-21-9-7-13-27(15-21)42-2)38-31(39)22-10-5-4-6-11-22/h4-20,30H,3H2,1-2H3,(H,36,40)(H,37,41)(H,38,39)/b29-16-.
What are the key properties of N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-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-[(Z)-3-[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).