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

C30H22FN3O5S — CID 19301503

IUPACN-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc(F)cc2)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H22FN3O5S/c31-23-13-11-21(12-14-23)28(35)19-40-26-8-4-7-24(18-26)32-30(37)27(33-29(36)22-5-2-1-3-6-22)17-20-9-15-25(16-10-20)34(38)39/h1-18H,19H2,(H,32,37)(H,33,36)/b27-17-
InChIKeyJXLSKZHLYCPRAG-PKAZHMFMSA-N
MW555.59 g/mol
LogP6.12
Rot. Bonds10

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

N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301503) has the molecular formula C30H22FN3O5S and a molecular weight of 555.59 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19301503
Molecular FormulaC30H22FN3O5S
Molecular Weight555.59 g/mol
Exact Mass555.13
IUPAC NameN-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc(F)cc2)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H22FN3O5S/c31-23-13-11-21(12-14-23)28(35)19-40-26-8-4-7-24(18-26)32-30(37)27(33-29(36)22-5-2-1-3-6-22)17-20-9-15-25(16-10-20)34(38)39/h1-18H,19H2,(H,32,37)(H,33,36)/b27-17-
InChIKeyJXLSKZHLYCPRAG-PKAZHMFMSA-N
XLogP6.12
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 56.12
H-Bond Donors ≤ 52
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-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301433
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301611
N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311761
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
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-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311739
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
N-[(Z)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301685
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
ethyl 2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300633
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)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301089

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19301503) is N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)c2ccc(F)cc2)c1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JXLSKZHLYCPRAG-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H22FN3O5S/c31-23-13-11-21(12-14-23)28(35)19-40-26-8-4-7-24(18-26)32-30(37)27(33-29(36)22-5-2-1-3-6-22)17-20-9-15-25(16-10-20)34(38)39/h1-18H,19H2,(H,32,37)(H,33,36)/b27-17-.
What are the key properties of N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 555.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).