pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate

C13H20N2O4S — CID 71083907

IUPACpyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate
SMILESCCCCS(=O)(=O)CCNC(=O)OCc1cccnc1
InChIInChI=1S/C13H20N2O4S/c1-2-3-8-20(17,18)9-7-15-13(16)19-11-12-5-4-6-14-10-12/h4-6,10H,2-3,7-9,11H2,1H3,(H,15,16)
InChIKeyNFVXWIXCZHOXTH-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.52
Rot. Bonds8

About pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate

pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate (PubChem CID 71083907) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate
PubChem CID71083907
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namepyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate
SMILESCCCCS(=O)(=O)CCNC(=O)OCc1cccnc1
InChIInChI=1S/C13H20N2O4S/c1-2-3-8-20(17,18)9-7-15-13(16)19-11-12-5-4-6-14-10-12/h4-6,10H,2-3,7-9,11H2,1H3,(H,15,16)
InChIKeyNFVXWIXCZHOXTH-UHFFFAOYSA-N
XLogP1.52
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate
CID 86628691

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate?
The IUPAC name of pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate (CID 71083907) is pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate is CCCCS(=O)(=O)CCNC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate?
The InChIKey is NFVXWIXCZHOXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-2-3-8-20(17,18)9-7-15-13(16)19-11-12-5-4-6-14-10-12/h4-6,10H,2-3,7-9,11H2,1H3,(H,15,16).
What are the key properties of pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate?
pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate has a molecular weight of 300.38 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-(2-butylsulfonylethyl)carbamate is sourced from PubChem (CID 71083907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).