tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate

C17H24N2O6S — CID 66790182

IUPACtert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OC(C)(C)C(=O)N2)S(C)(=O)=O
InChIInChI=1S/C17H24N2O6S/c1-16(2,3)25-15(21)19(26(6,22)23)10-11-7-8-12-13(9-11)24-17(4,5)14(20)18-12/h7-9H,10H2,1-6H3,(H,18,20)
InChIKeyNGAORUTXVANFBF-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate

tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate (PubChem CID 66790182) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate
PubChem CID66790182
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Nametert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc2c(c1)OC(C)(C)C(=O)N2)S(C)(=O)=O
InChIInChI=1S/C17H24N2O6S/c1-16(2,3)25-15(21)19(26(6,22)23)10-11-7-8-12-13(9-11)24-17(4,5)14(20)18-12/h7-9H,10H2,1-6H3,(H,18,20)
InChIKeyNGAORUTXVANFBF-UHFFFAOYSA-N
XLogP2.49
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate 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 tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate?
The IUPAC name of tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate (CID 66790182) is tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate?
The canonical SMILES for tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OC(C)(C)C(=O)N2)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate?
The InChIKey is NGAORUTXVANFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-16(2,3)25-15(21)19(26(6,22)23)10-11-7-8-12-13(9-11)24-17(4,5)14(20)18-12/h7-9H,10H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate?
tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate has a molecular weight of 384.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 66790182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).