tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate

C12H17NO5S — CID 50999130

IUPACtert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO5S/c1-12(2,3)18-11(14)13(15)9-19(16,17)10-7-5-4-6-8-10/h4-8,15H,9H2,1-3H3
InChIKeyDMLPXBUBDIDOGJ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate

tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate (PubChem CID 50999130) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate
PubChem CID50999130
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Nametert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO5S/c1-12(2,3)18-11(14)13(15)9-19(16,17)10-7-5-4-6-8-10/h4-8,15H,9H2,1-3H3
InChIKeyDMLPXBUBDIDOGJ-UHFFFAOYSA-N
XLogP2.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate (CID 50999130) is tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate?
The InChIKey is DMLPXBUBDIDOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-12(2,3)18-11(14)13(15)9-19(16,17)10-7-5-4-6-8-10/h4-8,15H,9H2,1-3H3.
What are the key properties of tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate?
tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate has a molecular weight of 287.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzenesulfonylmethyl)-N-hydroxycarbamate is sourced from PubChem (CID 50999130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).