N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C17H14N4O6S — CID 55465478

IUPACN-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIInChI=1S/C17H14N4O6S/c1-28(26,27)13-5-2-11(3-6-13)19-16(22)9-20-10-18-15-8-12(21(24)25)4-7-14(15)17(20)23/h2-8,10H,9H2,1H3,(H,19,22)
InChIKeyZCEGYHCZJAINQH-UHFFFAOYSA-N
MW402.39 g/mol
LogP1.35
Rot. Bonds5

About N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55465478) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55465478
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC NameN-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIInChI=1S/C17H14N4O6S/c1-28(26,27)13-5-2-11(3-6-13)19-16(22)9-20-10-18-15-8-12(21(24)25)4-7-14(15)17(20)23/h2-8,10H,9H2,1H3,(H,19,22)
InChIKeyZCEGYHCZJAINQH-UHFFFAOYSA-N
XLogP1.35
TPSA141.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,N-dimethyl-4-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 55308132
2-(7-nitro-4-oxoquinazolin-3-yl)-N-(3-sulfamoylphenyl)acetamide
CID 55308255
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55379185
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55308254
N-(3-cyanophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602361
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-nitrophenyl)acetamide
CID 8536853
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 55465478) is N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is CS(=O)(=O)c1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is ZCEGYHCZJAINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-28(26,27)13-5-2-11(3-6-13)19-16(22)9-20-10-18-15-8-12(21(24)25)4-7-14(15)17(20)23/h2-8,10H,9H2,1H3,(H,19,22).
What are the key properties of N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 402.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55465478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).