N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C27H21Cl2N3O4S — CID 18893590

IUPACN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1C(=O)CC(Sc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C27H21Cl2N3O4S/c1-32-24(33)15-23(27(32)36)37-18-12-10-17(11-13-18)30-26(35)22(14-19-20(28)8-5-9-21(19)29)31-25(34)16-6-3-2-4-7-16/h2-14,23H,15H2,1H3,(H,30,35)(H,31,34)/b22-14-
InChIKeyUNGQOKWBZKYDTE-HMAPJEAMSA-N
MW554.46 g/mol
LogP5.25
Rot. Bonds7

About N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 18893590) has the molecular formula C27H21Cl2N3O4S and a molecular weight of 554.46 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID18893590
Molecular FormulaC27H21Cl2N3O4S
Molecular Weight554.46 g/mol
Exact Mass553.06
IUPAC NameN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1C(=O)CC(Sc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C27H21Cl2N3O4S/c1-32-24(33)15-23(27(32)36)37-18-12-10-17(11-13-18)30-26(35)22(14-19-20(28)8-5-9-21(19)29)31-25(34)16-6-3-2-4-7-16/h2-14,23H,15H2,1H3,(H,30,35)(H,31,34)/b22-14-
InChIKeyUNGQOKWBZKYDTE-HMAPJEAMSA-N
XLogP5.25
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172656
N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21172353
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 18893593
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172386
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21173077
N-[(Z)-3-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21171580
ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172548
N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 21172165
N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21171485
N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 21171144
N-[(Z)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 21170935
N-[(Z)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21170374

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 18893590) is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CN1C(=O)CC(Sc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)C1=O.
What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UNGQOKWBZKYDTE-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H21Cl2N3O4S/c1-32-24(33)15-23(27(32)36)37-18-12-10-17(11-13-18)30-26(35)22(14-19-20(28)8-5-9-21(19)29)31-25(34)16-6-3-2-4-7-16/h2-14,23H,15H2,1H3,(H,30,35)(H,31,34)/b22-14-.
What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 554.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 18893590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).