N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide

C19H21N3O6S — CID 45354865

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N3O6S/c1-28-18-8-7-15(22(24)25)11-17(18)20-12-19(23)21(14-5-3-2-4-6-14)16-9-10-29(26,27)13-16/h2-8,11,16,20H,9-10,12-13H2,1H3
InChIKeyYYRIVLVLQBLCOL-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.24
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide (PubChem CID 45354865) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide
PubChem CID45354865
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N3O6S/c1-28-18-8-7-15(22(24)25)11-17(18)20-12-19(23)21(14-5-3-2-4-6-14)16-9-10-29(26,27)13-16/h2-8,11,16,20H,9-10,12-13H2,1H3
InChIKeyYYRIVLVLQBLCOL-UHFFFAOYSA-N
XLogP2.24
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-phenylacetamide
CID 24614716
2-(4-chloro-2-methoxy-5-methylanilino)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 39975418
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide
CID 7864995
2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 24614734
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 47018357
2-(3-acetylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 25355616
N-(1,1-dioxothiolan-3-yl)-4-[(2-methoxy-5-nitrophenyl)sulfamoyl]-N-methylbenzamide
CID 24679445
2-(5-acetamido-2-methoxyanilino)-N-cyclohexyl-N-phenylacetamide
CID 24583313
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-phenylacetamide
CID 8928828
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817
3-(2-methoxy-5-nitrophenyl)-1,1-diphenylurea
CID 3430269
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide (CID 45354865) is N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide is COc1ccc([N+](=O)[O-])cc1NCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide?
The InChIKey is YYRIVLVLQBLCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-28-18-8-7-15(22(24)25)11-17(18)20-12-19(23)21(14-5-3-2-4-6-14)16-9-10-29(26,27)13-16/h2-8,11,16,20H,9-10,12-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide has a molecular weight of 419.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxy-5-nitroanilino)-N-phenylacetamide is sourced from PubChem (CID 45354865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).