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

C31H25ClN4O5S — CID 21384552

IUPACN-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C31H25ClN4O5S/c1-20(29(37)34-26-13-7-6-12-25(26)32)42-24-17-15-23(16-18-24)33-31(39)27(35-30(38)21-9-3-2-4-10-21)19-22-11-5-8-14-28(22)36(40)41/h2-20H,1H3,(H,33,39)(H,34,37)(H,35,38)/b27-19-
InChIKeySZZGFRLVEUDSSE-DIBXZPPDSA-N
MW601.08 g/mol
LogP6.78
Rot. Bonds10

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

N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384552) has the molecular formula C31H25ClN4O5S and a molecular weight of 601.08 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21384552
Molecular FormulaC31H25ClN4O5S
Molecular Weight601.08 g/mol
Exact Mass600.12
IUPAC NameN-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C31H25ClN4O5S/c1-20(29(37)34-26-13-7-6-12-25(26)32)42-24-17-15-23(16-18-24)33-31(39)27(35-30(38)21-9-3-2-4-10-21)19-22-11-5-8-14-28(22)36(40)41/h2-20H,1H3,(H,33,39)(H,34,37)(H,35,38)/b27-19-
InChIKeySZZGFRLVEUDSSE-DIBXZPPDSA-N
XLogP6.78
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 56.78
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-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384762
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384553
N-[(Z)-3-[4-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384565
N-[(Z)-3-[4-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384588
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(pyridin-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19713676
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383965
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383924
N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189770
N-[(Z)-3-[4-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188517
N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713686
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384730
N-[(Z)-3-[4-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383927

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384552) is N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SZZGFRLVEUDSSE-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H25ClN4O5S/c1-20(29(37)34-26-13-7-6-12-25(26)32)42-24-17-15-23(16-18-24)33-31(39)27(35-30(38)21-9-3-2-4-10-21)19-22-11-5-8-14-28(22)36(40)41/h2-20H,1H3,(H,33,39)(H,34,37)(H,35,38)/b27-19-.
What are the key properties of N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 601.08 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).