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

C16H25NO4S — CID 12964982

IUPACtert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4S/c1-6-7-14(17-15(18)21-16(3,4)5)22(19,20)13-10-8-12(2)9-11-13/h8-11,14H,6-7H2,1-5H3,(H,17,18)
InChIKeyQQEDNKSVGFWERL-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.42
Rot. Bonds5

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

tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate (PubChem CID 12964982) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate
PubChem CID12964982
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate
SMILESCCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO4S/c1-6-7-14(17-15(18)21-16(3,4)5)22(19,20)13-10-8-12(2)9-11-13/h8-11,14H,6-7H2,1-5H3,(H,17,18)
InChIKeyQQEDNKSVGFWERL-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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)sulfonylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate (CID 12964982) is tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate is CCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate?
The InChIKey is QQEDNKSVGFWERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-6-7-14(17-15(18)21-16(3,4)5)22(19,20)13-10-8-12(2)9-11-13/h8-11,14H,6-7H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate?
tert-butyl N-[1-(4-methylphenyl)sulfonylbutyl]carbamate has a molecular weight of 327.45 g/mol, XLogP of 3.42, 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-(4-methylphenyl)sulfonylbutyl]carbamate is sourced from PubChem (CID 12964982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).