benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate

C11H15NO4S — CID 57370115

IUPACbenzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
SMILESCS(=O)(=O)[13CH2][13CH2][15NH]C(=O)OCc1ccccc1
InChIInChI=1S/C11H15NO4S/c1-17(14,15)8-7-12-11(13)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13)/i7+1,8+1,12+1
InChIKeyGBZPEWCCUWBQKF-CTYYVGBOSA-N
MW260.29 g/mol
LogP0.96
Rot. Bonds5

About benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate

benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate (PubChem CID 57370115) has the molecular formula C11H15NO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
PubChem CID57370115
Molecular FormulaC11H15NO4S
Molecular Weight260.29 g/mol
Exact Mass260.08
IUPAC Namebenzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
SMILESCS(=O)(=O)[13CH2][13CH2][15NH]C(=O)OCc1ccccc1
InChIInChI=1S/C11H15NO4S/c1-17(14,15)8-7-12-11(13)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13)/i7+1,8+1,12+1
InChIKeyGBZPEWCCUWBQKF-CTYYVGBOSA-N
XLogP0.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
benzyl N-[2-(3-methylbutylsulfamoyl)ethyl]carbamate
CID 71905538
phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate
CID 151380826
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid
CID 175444321
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
[4-(2-methylpropanoylamino)phenyl]methyl N-(2-methylsulfonylethyl)carbamate;molecular hydrogen
CID 166454058
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate?
The IUPAC name of benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate (CID 57370115) is benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate.
What is the SMILES notation for benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate?
The canonical SMILES for benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate is CS(=O)(=O)[13CH2][13CH2][15NH]C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate?
The InChIKey is GBZPEWCCUWBQKF-CTYYVGBOSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-17(14,15)8-7-12-11(13)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13)/i7+1,8+1,12+1.
What are the key properties of benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate?
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate has a molecular weight of 260.29 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate is sourced from PubChem (CID 57370115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).