tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate

C16H25NO4S — CID 10758609

IUPACtert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25NO4S/c1-12(2)11-14(17-15(18)21-16(3,4)5)22(19,20)13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,17,18)
InChIKeyGJUMXJDLCCOMPE-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate

tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate (PubChem CID 10758609) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate
PubChem CID10758609
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H25NO4S/c1-12(2)11-14(17-15(18)21-16(3,4)5)22(19,20)13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,17,18)
InChIKeyGJUMXJDLCCOMPE-UHFFFAOYSA-N
XLogP3.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.36
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-(benzenesulfonyl)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate (CID 10758609) is tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate?
The InChIKey is GJUMXJDLCCOMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-12(2)11-14(17-15(18)21-16(3,4)5)22(19,20)13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate?
tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate has a molecular weight of 327.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)-3-methylbutyl]carbamate is sourced from PubChem (CID 10758609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).