tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate

C13H19NO4S — CID 10149431

IUPACtert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate
SMILESCc1ccc(S(=O)(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-10-5-7-11(8-6-10)19(16,17)9-14-12(15)18-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyWJECUHBEAHRZPC-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate

tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate (PubChem CID 10149431) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate
PubChem CID10149431
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Nametert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate
SMILESCc1ccc(S(=O)(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H19NO4S/c1-10-5-7-11(8-6-10)19(16,17)9-14-12(15)18-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15)
InChIKeyWJECUHBEAHRZPC-UHFFFAOYSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate (CID 10149431) is tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate is Cc1ccc(S(=O)(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate?
The InChIKey is WJECUHBEAHRZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10-5-7-11(8-6-10)19(16,17)9-14-12(15)18-13(2,3)4/h5-8H,9H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate?
tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate has a molecular weight of 285.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methylphenyl)sulfonylmethyl]carbamate is sourced from PubChem (CID 10149431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).