N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H19N5O9S — CID 24504835

IUPACN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O9S/c1-34(31,32)13-3-4-14(15(9-13)24(29)30)20-6-7-21-18(25)10-22-16-8-12(23(27)28)2-5-17(16)33-11-19(22)26/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,25)
InChIKeyJCOCZBWEGOGNQG-UHFFFAOYSA-N
MW493.45 g/mol
LogP0.86
Rot. Bonds9

About N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 24504835) has the molecular formula C19H19N5O9S and a molecular weight of 493.45 g/mol. Its IUPAC name is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID24504835
Molecular FormulaC19H19N5O9S
Molecular Weight493.45 g/mol
Exact Mass493.09
IUPAC NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O9S/c1-34(31,32)13-3-4-14(15(9-13)24(29)30)20-6-7-21-18(25)10-22-16-8-12(23(27)28)2-5-17(16)33-11-19(22)26/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,25)
InChIKeyJCOCZBWEGOGNQG-UHFFFAOYSA-N
XLogP0.86
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55985098
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 24504835) is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CS(=O)(=O)c1ccc(NCCNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is JCOCZBWEGOGNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O9S/c1-34(31,32)13-3-4-14(15(9-13)24(29)30)20-6-7-21-18(25)10-22-16-8-12(23(27)28)2-5-17(16)33-11-19(22)26/h2-5,8-9,20H,6-7,10-11H2,1H3,(H,21,25).
What are the key properties of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 493.45 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 24504835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).