N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide

C11H13N5O4S — CID 64584908

IUPACN-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N5O4S/c1-21(19,20)15-5-4-12-11-9-6-8(16(17)18)2-3-10(9)13-7-14-11/h2-3,6-7,15H,4-5H2,1H3,(H,12,13,14)
InChIKeyGWFRRMYGQDFPHY-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.50
Rot. Bonds6

About N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide

N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide (PubChem CID 64584908) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
PubChem CID64584908
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC NameN-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1ncnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H13N5O4S/c1-21(19,20)15-5-4-12-11-9-6-8(16(17)18)2-3-10(9)13-7-14-11/h2-3,6-7,15H,4-5H2,1H3,(H,12,13,14)
InChIKeyGWFRRMYGQDFPHY-UHFFFAOYSA-N
XLogP0.50
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(6-nitroquinazolin-4-yl)amino]ethanesulfonamide
CID 64584909
6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
CID 64588867
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N,N-dimethyl-4-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]benzamide
CID 71378888
3-methyl-4-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 66106875
6-nitro-N-[2-(4-phenoxyphenyl)ethyl]quinazolin-4-amine
CID 175100057
3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66006571
6-nitro-N-(thiophen-3-ylmethyl)quinazolin-4-amine
CID 64590260
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416
(2S)-3-methyl-2-[(6-nitroquinazolin-4-yl)amino]butan-1-ol
CID 79247487
3-methyl-2-N-(6-nitroquinazolin-4-yl)butane-1,2-diamine
CID 65191719

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide (CID 64584908) is N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1ncnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide?
The InChIKey is GWFRRMYGQDFPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-21(19,20)15-5-4-12-11-9-6-8(16(17)18)2-3-10(9)13-7-14-11/h2-3,6-7,15H,4-5H2,1H3,(H,12,13,14).
What are the key properties of N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide?
N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 64584908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).