N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide

C9H11N3O4S — CID 43550407

IUPACN-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C9H11N3O4S/c1-17(14,15)12-6-3-7-8(2-5(6)10)16-4-9(13)11-7/h2-3,12H,4,10H2,1H3,(H,11,13)
InChIKeyCSZQHXGKQJNQMC-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.03
Rot. Bonds2

About N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide

N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide (PubChem CID 43550407) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
PubChem CID43550407
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC NameN-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C9H11N3O4S/c1-17(14,15)12-6-3-7-8(2-5(6)10)16-4-9(13)11-7/h2-3,12H,4,10H2,1H3,(H,11,13)
InChIKeyCSZQHXGKQJNQMC-UHFFFAOYSA-N
XLogP-0.03
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
7-amino-6-(morpholin-4-ylamino)-4H-1,4-benzoxazin-3-one
CID 83005602
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106344012
ethyl N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)carbamate
CID 43551157
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479274

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide?
The IUPAC name of N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide (CID 43550407) is N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide.
What is the SMILES notation for N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide?
The canonical SMILES for N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide is CS(=O)(=O)Nc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide?
The InChIKey is CSZQHXGKQJNQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-17(14,15)12-6-3-7-8(2-5(6)10)16-4-9(13)11-7/h2-3,12H,4,10H2,1H3,(H,11,13).
What are the key properties of N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide?
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide has a molecular weight of 257.27 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide is sourced from PubChem (CID 43550407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).