N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C30H21Cl2FN2O3S — CID 22783470

IUPACN-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)c2ccc(Cl)cc2Cl)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C30H21Cl2FN2O3S/c31-21-10-15-24(25(32)17-21)28(36)18-39-23-13-11-22(12-14-23)34-30(38)27(16-20-8-4-5-9-26(20)33)35-29(37)19-6-2-1-3-7-19/h1-17H,18H2,(H,34,38)(H,35,37)/b27-16-
InChIKeyHNUQYFBRMOGFSL-YUMHPJSZSA-N
MW579.48 g/mol
LogP7.52
Rot. Bonds9

About N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783470) has the molecular formula C30H21Cl2FN2O3S and a molecular weight of 579.48 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783470
Molecular FormulaC30H21Cl2FN2O3S
Molecular Weight579.48 g/mol
Exact Mass578.06
IUPAC NameN-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SCC(=O)c2ccc(Cl)cc2Cl)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C30H21Cl2FN2O3S/c31-21-10-15-24(25(32)17-21)28(36)18-39-23-13-11-22(12-14-23)34-30(38)27(16-20-8-4-5-9-26(20)33)35-29(37)19-6-2-1-3-7-19/h1-17H,18H2,(H,34,38)(H,35,37)/b27-16-
InChIKeyHNUQYFBRMOGFSL-YUMHPJSZSA-N
XLogP7.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 57.52
H-Bond Donors ≤ 52
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)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193508
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783425
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385080
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301139
methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784121
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187552
N-[(Z)-3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301625
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
5-[[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 21385090
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783618
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385040

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22783470) is N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)c2ccc(Cl)cc2Cl)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HNUQYFBRMOGFSL-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H21Cl2FN2O3S/c31-21-10-15-24(25(32)17-21)28(36)18-39-23-13-11-22(12-14-23)34-30(38)27(16-20-8-4-5-9-26(20)33)35-29(37)19-6-2-1-3-7-19/h1-17H,18H2,(H,34,38)(H,35,37)/b27-16-.
What are the key properties of N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 579.48 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).