N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C21H23N5O6S — CID 3505859

IUPACN-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1
InChIInChI=1S/C21H23N5O6S/c1-4-25(5-2)33(31,32)16-8-6-14(3)18(11-16)23-20(27)12-24-13-22-19-10-15(26(29)30)7-9-17(19)21(24)28/h6-11,13H,4-5,12H2,1-3H3,(H,23,27)
InChIKeyAJSHSVUJADXRFD-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.28
Rot. Bonds8

About N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 3505859) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID3505859
Molecular FormulaC21H23N5O6S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC NameN-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1
InChIInChI=1S/C21H23N5O6S/c1-4-25(5-2)33(31,32)16-8-6-14(3)18(11-16)23-20(27)12-24-13-22-19-10-15(26(29)30)7-9-17(19)21(24)28/h6-11,13H,4-5,12H2,1-3H3,(H,23,27)
InChIKeyAJSHSVUJADXRFD-UHFFFAOYSA-N
XLogP2.28
TPSA144.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 3505859) is N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is AJSHSVUJADXRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6S/c1-4-25(5-2)33(31,32)16-8-6-14(3)18(11-16)23-20(27)12-24-13-22-19-10-15(26(29)30)7-9-17(19)21(24)28/h6-11,13H,4-5,12H2,1-3H3,(H,23,27).
What are the key properties of N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 473.51 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 3505859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).