N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H26Cl2FN3O3S — CID 22187818

IUPACN-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2)cc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H26Cl2FN3O3S/c37-26-13-20-31(30(38)22-26)41-36(45)33(24-7-3-1-4-8-24)46-29-18-16-28(17-19-29)40-35(44)32(21-23-11-14-27(39)15-12-23)42-34(43)25-9-5-2-6-10-25/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-21-
InChIKeyIYWYALNVHKWODP-QXPFVDMISA-N
MW670.59 g/mol
LogP9.01
Rot. Bonds10

About N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187818) has the molecular formula C36H26Cl2FN3O3S and a molecular weight of 670.59 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22187818
Molecular FormulaC36H26Cl2FN3O3S
Molecular Weight670.59 g/mol
Exact Mass669.11
IUPAC NameN-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2)cc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H26Cl2FN3O3S/c37-26-13-20-31(30(38)22-26)41-36(45)33(24-7-3-1-4-8-24)46-29-18-16-28(17-19-29)40-35(44)32(21-23-11-14-27(39)15-12-23)42-34(43)25-9-5-2-6-10-25/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-21-
InChIKeyIYWYALNVHKWODP-QXPFVDMISA-N
XLogP9.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 59.01
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-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188238
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187810
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187812
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187864
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21167890
N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22189301
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187808
N-[(Z)-1-(4-fluorophenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187839
N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385111
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191170
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385115

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187818) is N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2)cc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IYWYALNVHKWODP-QXPFVDMISA-N. The full InChI is InChI=1S/C36H26Cl2FN3O3S/c37-26-13-20-31(30(38)22-26)41-36(45)33(24-7-3-1-4-8-24)46-29-18-16-28(17-19-29)40-35(44)32(21-23-11-14-27(39)15-12-23)42-34(43)25-9-5-2-6-10-25/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-21-.
What are the key properties of N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 670.59 g/mol, XLogP of 9.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).