tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate

C16H25NO4S — CID 11716863

IUPACtert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C16H25NO4S/c1-11(2)14(17-15(18)21-16(4,5)6)22(19,20)13-9-7-12(3)8-10-13/h7-11,14H,1-6H3,(H,17,18)
InChIKeyZEUAHZIFCHZVAF-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate

tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate (PubChem CID 11716863) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
PubChem CID11716863
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
SMILESCc1ccc(S(=O)(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C16H25NO4S/c1-11(2)14(17-15(18)21-16(4,5)6)22(19,20)13-9-7-12(3)8-10-13/h7-11,14H,1-6H3,(H,17,18)
InChIKeyZEUAHZIFCHZVAF-UHFFFAOYSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate (CID 11716863) is tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate is Cc1ccc(S(=O)(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate?
The InChIKey is ZEUAHZIFCHZVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-11(2)14(17-15(18)21-16(4,5)6)22(19,20)13-9-7-12(3)8-10-13/h7-11,14H,1-6H3,(H,17,18).
What are the key properties of tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate?
tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate has a molecular weight of 327.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate is sourced from PubChem (CID 11716863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).