N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C33H30N4O5S — CID 19311162

IUPACN-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C33H30N4O5S/c1-22(2)24-13-11-23(12-14-24)19-30(36-32(39)25-7-4-3-5-8-25)33(40)35-27-9-6-10-29(20-27)43-21-31(38)34-26-15-17-28(18-16-26)37(41)42/h3-20,22H,21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/b30-19+
InChIKeyTZLXRNNIHBDVRI-NDZAJKAJSA-N
MW594.69 g/mol
LogP6.86
Rot. Bonds11

About N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311162) has the molecular formula C33H30N4O5S and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID19311162
Molecular FormulaC33H30N4O5S
Molecular Weight594.69 g/mol
Exact Mass594.19
IUPAC NameN-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C33H30N4O5S/c1-22(2)24-13-11-23(12-14-24)19-30(36-32(39)25-7-4-3-5-8-25)33(40)35-27-9-6-10-29(20-27)43-21-31(38)34-26-15-17-28(18-16-26)37(41)42/h3-20,22H,21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/b30-19+
InChIKeyTZLXRNNIHBDVRI-NDZAJKAJSA-N
XLogP6.86
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 56.86
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

N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311761
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19311195
4-[[2-[3-[[(E)-2-benzamido-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19311203
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
N-[(E)-3-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311739
N-[(Z)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314618
N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188615
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320623
N-[(E)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311735
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188578
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19309441
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311778

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311162) is N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is TZLXRNNIHBDVRI-NDZAJKAJSA-N. The full InChI is InChI=1S/C33H30N4O5S/c1-22(2)24-13-11-23(12-14-24)19-30(36-32(39)25-7-4-3-5-8-25)33(40)35-27-9-6-10-29(20-27)43-21-31(38)34-26-15-17-28(18-16-26)37(41)42/h3-20,22H,21H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)/b30-19+.
What are the key properties of N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 594.69 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).