N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H28N4O5S — CID 22188644

IUPACN-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccccc2)c2ccccc2)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H28N4O5S/c41-34(27-12-6-2-7-13-27)39-32(24-25-16-20-30(21-17-25)40(44)45)35(42)37-29-18-22-31(23-19-29)46-33(26-10-4-1-5-11-26)36(43)38-28-14-8-3-9-15-28/h1-24,33H,(H,37,42)(H,38,43)(H,39,41)/b32-24-
InChIKeyHEOXDULIVNAKMI-TZHWMEPESA-N
MW628.71 g/mol
LogP7.48
Rot. Bonds11

About N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22188644) has the molecular formula C36H28N4O5S and a molecular weight of 628.71 g/mol. Its IUPAC name is N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22188644
Molecular FormulaC36H28N4O5S
Molecular Weight628.71 g/mol
Exact Mass628.18
IUPAC NameN-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccccc2)c2ccccc2)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H28N4O5S/c41-34(27-12-6-2-7-13-27)39-32(24-25-16-20-30(21-17-25)40(44)45)35(42)37-29-18-22-31(23-19-29)46-33(26-10-4-1-5-11-26)36(43)38-28-14-8-3-9-15-28/h1-24,33H,(H,37,42)(H,38,43)(H,39,41)/b32-24-
InChIKeyHEOXDULIVNAKMI-TZHWMEPESA-N
XLogP7.48
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22188700
N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19313898
N-[(Z)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188679
4-[[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 19311923
N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188504
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191168
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191212
N-[3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 74017521
N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19059354
4-[[2-[4-[[(Z)-2-benzamido-3-(4-phenylphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 22189338
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311917
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383869

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22188644) is N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccccc2)c2ccccc2)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HEOXDULIVNAKMI-TZHWMEPESA-N. The full InChI is InChI=1S/C36H28N4O5S/c41-34(27-12-6-2-7-13-27)39-32(24-25-16-20-30(21-17-25)40(44)45)35(42)37-29-18-22-31(23-19-29)46-33(26-10-4-1-5-11-26)36(43)38-28-14-8-3-9-15-28/h1-24,33H,(H,37,42)(H,38,43)(H,39,41)/b32-24-.
What are the key properties of N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 628.71 g/mol, XLogP of 7.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).