tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate

C14H17N3O4S — CID 58292272

IUPACtert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C14H17N3O4S/c1-14(2,3)21-13(18)16-22(19,20)12-7-5-11(6-8-12)17-10-4-9-15-17/h4-10H,1-3H3,(H,16,18)
InChIKeyXSPGAUBTRUIHNE-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate

tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate (PubChem CID 58292272) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate
PubChem CID58292272
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Nametert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C14H17N3O4S/c1-14(2,3)21-13(18)16-22(19,20)12-7-5-11(6-8-12)17-10-4-9-15-17/h4-10H,1-3H3,(H,16,18)
InChIKeyXSPGAUBTRUIHNE-UHFFFAOYSA-N
XLogP2.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate (CID 58292272) is tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate?
The InChIKey is XSPGAUBTRUIHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-14(2,3)21-13(18)16-22(19,20)12-7-5-11(6-8-12)17-10-4-9-15-17/h4-10H,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate?
tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate has a molecular weight of 323.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate is sourced from PubChem (CID 58292272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).