N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C23H25N5O6S — CID 55308254

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H25N5O6S/c1-16-6-7-17(12-21(16)35(33,34)27-10-4-2-3-5-11-27)25-22(29)14-26-15-24-20-13-18(28(31)32)8-9-19(20)23(26)30/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,25,29)
InChIKeyKEBZYJSXTGIJGU-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.82
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55308254) has the molecular formula C23H25N5O6S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55308254
Molecular FormulaC23H25N5O6S
Molecular Weight499.55 g/mol
Exact Mass499.15
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H25N5O6S/c1-16-6-7-17(12-21(16)35(33,34)27-10-4-2-3-5-11-27)25-22(29)14-26-15-24-20-13-18(28(31)32)8-9-19(20)23(26)30/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,25,29)
InChIKeyKEBZYJSXTGIJGU-UHFFFAOYSA-N
XLogP2.82
TPSA144.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.82
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-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 22108544
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide
CID 162727526
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55379185
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-(3-cyanophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602361
2-(4-oxoquinazolin-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1259847
N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 55308254) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is KEBZYJSXTGIJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6S/c1-16-6-7-17(12-21(16)35(33,34)27-10-4-2-3-5-11-27)25-22(29)14-26-15-24-20-13-18(28(31)32)8-9-19(20)23(26)30/h6-9,12-13,15H,2-5,10-11,14H2,1H3,(H,25,29).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 499.55 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55308254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).