N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine

C16H14N4O4S — CID 24743147

IUPACN-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine
SMILESCS(=O)(=O)c1cc2ncnc(NCc3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S/c1-25(23,24)15-8-13-12(7-14(15)20(21)22)16(19-10-18-13)17-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18,19)
InChIKeyICLSTQCBEVQRJE-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.55
Rot. Bonds5

About N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine

N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine (PubChem CID 24743147) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine
PubChem CID24743147
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine
SMILESCS(=O)(=O)c1cc2ncnc(NCc3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S/c1-25(23,24)15-8-13-12(7-14(15)20(21)22)16(19-10-18-13)17-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18,19)
InChIKeyICLSTQCBEVQRJE-UHFFFAOYSA-N
XLogP2.55
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.55
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'}

Analyze N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine?
The IUPAC name of N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine (CID 24743147) is N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine?
The canonical SMILES for N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine is CS(=O)(=O)c1cc2ncnc(NCc3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine?
The InChIKey is ICLSTQCBEVQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-25(23,24)15-8-13-12(7-14(15)20(21)22)16(19-10-18-13)17-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18,19).
What are the key properties of N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine?
N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine has a molecular weight of 358.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-methylsulfonyl-6-nitroquinazolin-4-amine is sourced from PubChem (CID 24743147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).