tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate

C13H19NO4S — CID 154577122

IUPACtert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate
SMILESCN(CS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(15)14(4)10-19(16,17)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeyWSLALJNTFHYOMC-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.28
Rot. Bonds3

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

tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate (PubChem CID 154577122) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate
PubChem CID154577122
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Nametert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate
SMILESCN(CS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4S/c1-13(2,3)18-12(15)14(4)10-19(16,17)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3
InChIKeyWSLALJNTFHYOMC-UHFFFAOYSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate (CID 154577122) is tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate is CN(CS(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate?
The InChIKey is WSLALJNTFHYOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)18-12(15)14(4)10-19(16,17)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate?
tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate has a molecular weight of 285.36 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzenesulfonylmethyl)-N-methylcarbamate is sourced from PubChem (CID 154577122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).