tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate

C16H25NO4S — CID 101362730

IUPACtert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25NO4S/c1-15(2,3)13(17-14(18)21-16(4,5)6)22(19,20)12-10-8-7-9-11-12/h7-11,13H,1-6H3,(H,17,18)
InChIKeyGVWMYXCZKNPFEF-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate

tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate (PubChem CID 101362730) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate
PubChem CID101362730
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25NO4S/c1-15(2,3)13(17-14(18)21-16(4,5)6)22(19,20)12-10-8-7-9-11-12/h7-11,13H,1-6H3,(H,17,18)
InChIKeyGVWMYXCZKNPFEF-UHFFFAOYSA-N
XLogP3.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate 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-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate (CID 101362730) is tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate is CC(C)(C)OC(=O)NC(C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate?
The InChIKey is GVWMYXCZKNPFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-15(2,3)13(17-14(18)21-16(4,5)6)22(19,20)12-10-8-7-9-11-12/h7-11,13H,1-6H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate?
tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate has a molecular weight of 327.45 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 101362730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).