tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate

C15H23NO4S — CID 11461150

IUPACtert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-6-13(16-14(17)20-15(3,4)5)21(18,19)12-9-7-11(2)8-10-12/h7-10,13H,6H2,1-5H3,(H,16,17)
InChIKeyVHZMDDMDNLWODJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate

tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate (PubChem CID 11461150) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate
PubChem CID11461150
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nametert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H23NO4S/c1-6-13(16-14(17)20-15(3,4)5)21(18,19)12-9-7-11(2)8-10-12/h7-10,13H,6H2,1-5H3,(H,16,17)
InChIKeyVHZMDDMDNLWODJ-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate (CID 11461150) is tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate is CCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate?
The InChIKey is VHZMDDMDNLWODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-13(16-14(17)20-15(3,4)5)21(18,19)12-9-7-11(2)8-10-12/h7-10,13H,6H2,1-5H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate?
tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate has a molecular weight of 313.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methylphenyl)sulfonylpropyl]carbamate is sourced from PubChem (CID 11461150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).