7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one

C13H19N3O4S — CID 79561041

IUPAC7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CNc1cc2c(cc1N)OCC(=O)N2)S(C)(=O)=O
InChIInChI=1S/C13H19N3O4S/c1-13(2,21(3,18)19)7-15-9-5-10-11(4-8(9)14)20-6-12(17)16-10/h4-5,15H,6-7,14H2,1-3H3,(H,16,17)
InChIKeyGNIKLFXVPDTYHW-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.83
Rot. Bonds4

About 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one

7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 79561041) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID79561041
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CNc1cc2c(cc1N)OCC(=O)N2)S(C)(=O)=O
InChIInChI=1S/C13H19N3O4S/c1-13(2,21(3,18)19)7-15-9-5-10-11(4-8(9)14)20-6-12(17)16-10/h4-5,15H,6-7,14H2,1-3H3,(H,16,17)
InChIKeyGNIKLFXVPDTYHW-UHFFFAOYSA-N
XLogP0.83
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
3-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-3-methylbutanamide
CID 106095684
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949186
7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82882719
7-amino-6-[(2-cyclopropyl-2-hydroxyethyl)amino]-4H-1,4-benzoxazin-3-one
CID 63294887
5-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pentanamide
CID 106234227
7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 80685011

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one (CID 79561041) is 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one is CC(C)(CNc1cc2c(cc1N)OCC(=O)N2)S(C)(=O)=O.
What is the InChIKey of 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is GNIKLFXVPDTYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,21(3,18)19)7-15-9-5-10-11(4-8(9)14)20-6-12(17)16-10/h4-5,15H,6-7,14H2,1-3H3,(H,16,17).
What are the key properties of 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 313.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 79561041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).