tert-butyl N-(benzenesulfonylmethyl)carbamate

C12H17NO4S — CID 90227332

IUPACtert-butyl N-(benzenesulfonylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(14)13-9-18(15,16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14)
InChIKeyXNSBXNNKFMZTSW-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl N-(benzenesulfonylmethyl)carbamate

tert-butyl N-(benzenesulfonylmethyl)carbamate (PubChem CID 90227332) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is tert-butyl N-(benzenesulfonylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(benzenesulfonylmethyl)carbamate
PubChem CID90227332
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Nametert-butyl N-(benzenesulfonylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S/c1-12(2,3)17-11(14)13-9-18(15,16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14)
InChIKeyXNSBXNNKFMZTSW-UHFFFAOYSA-N
XLogP1.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(benzenesulfonylmethyl)carbamate?
The IUPAC name of tert-butyl N-(benzenesulfonylmethyl)carbamate (CID 90227332) is tert-butyl N-(benzenesulfonylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(benzenesulfonylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(benzenesulfonylmethyl)carbamate is CC(C)(C)OC(=O)NCS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(benzenesulfonylmethyl)carbamate?
The InChIKey is XNSBXNNKFMZTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,3)17-11(14)13-9-18(15,16)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(benzenesulfonylmethyl)carbamate?
tert-butyl N-(benzenesulfonylmethyl)carbamate has a molecular weight of 271.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(benzenesulfonylmethyl)carbamate is sourced from PubChem (CID 90227332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).