N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H28N4O6S — CID 21384668

IUPACN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H28N4O6S/c41-34(37-27-15-19-30(20-16-27)46-29-12-5-2-6-13-29)24-47-31-21-17-28(18-22-31)38-36(43)32(39-35(42)25-9-3-1-4-10-25)23-26-11-7-8-14-33(26)40(44)45/h1-23H,24H2,(H,37,41)(H,38,43)(H,39,42)/b32-23-
InChIKeyNIIUROQBJFTBQN-SJIPCVTESA-N
MW644.71 g/mol
LogP7.53
Rot. Bonds12

About N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21384668) has the molecular formula C36H28N4O6S and a molecular weight of 644.71 g/mol. Its IUPAC name is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID21384668
Molecular FormulaC36H28N4O6S
Molecular Weight644.71 g/mol
Exact Mass644.17
IUPAC NameN-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H28N4O6S/c41-34(37-27-15-19-30(20-16-27)46-29-12-5-2-6-13-29)24-47-31-21-17-28(18-22-31)38-36(43)32(39-35(42)25-9-3-1-4-10-25)23-26-11-7-8-14-33(26)40(44)45/h1-23H,24H2,(H,37,41)(H,38,43)(H,39,42)/b32-23-
InChIKeyNIIUROQBJFTBQN-SJIPCVTESA-N
XLogP7.53
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.71
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384676
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384677
N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384674
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384617
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193268
N-[(Z)-3-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713705
N-[(Z)-3-[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783258
N-[(Z)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191534
ethyl 4-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
CID 22783843
N-[(E)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306250
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384644
N-[(Z)-3-[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191538

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21384668) is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is NIIUROQBJFTBQN-SJIPCVTESA-N. The full InChI is InChI=1S/C36H28N4O6S/c41-34(37-27-15-19-30(20-16-27)46-29-12-5-2-6-13-29)24-47-31-21-17-28(18-22-31)38-36(43)32(39-35(42)25-9-3-1-4-10-25)23-26-11-7-8-14-33(26)40(44)45/h1-23H,24H2,(H,37,41)(H,38,43)(H,39,42)/b32-23-.
What are the key properties of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 644.71 g/mol, XLogP of 7.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).