methyl N-(benzenesulfonyl)carbamate

C8H9NO4S — CID 676519

IUPACmethyl N-(benzenesulfonyl)carbamate
SMILESCOC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9NO4S/c1-13-8(10)9-14(11,12)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyQHSZICITQBPJNK-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.73
Rot. Bonds2

About methyl N-(benzenesulfonyl)carbamate

methyl N-(benzenesulfonyl)carbamate (PubChem CID 676519) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is methyl N-(benzenesulfonyl)carbamate.

Molecular Properties

Compound Namemethyl N-(benzenesulfonyl)carbamate
PubChem CID676519
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Namemethyl N-(benzenesulfonyl)carbamate
SMILESCOC(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H9NO4S/c1-13-8(10)9-14(11,12)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyQHSZICITQBPJNK-UHFFFAOYSA-N
XLogP0.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

potassium methyl N-(4-aminophenyl)sulfonylcarbamate
CID 20981828
(2-methylpropan-2-yl)oxy N-(benzenesulfonyl)carbamoperoxoate
CID 139797591
methyl N-thiophen-3-ylsulfonylcarbamate
CID 23445473
tert-butyl N-(benzenesulfonyl)carbamate;methylcyclohexane
CID 175359448
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
N-(benzenesulfonyl)-2-methylprop-2-enamide
CID 15084877
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
N-(benzenesulfonyl)-2-(3-methoxyphenyl)acetamide
CID 139754173
phenyl N-(4-tert-butylphenyl)sulfonylcarbamate
CID 134553479
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
N-(benzenesulfonyl)-2,2-dichloroacetamide
CID 3778605
N-(benzenesulfonyl)-2-(methylamino)acetamide;hydrochloride
CID 90425402

Frequently Asked Questions

What is the IUPAC name of methyl N-(benzenesulfonyl)carbamate?
The IUPAC name of methyl N-(benzenesulfonyl)carbamate (CID 676519) is methyl N-(benzenesulfonyl)carbamate.
What is the SMILES notation for methyl N-(benzenesulfonyl)carbamate?
The canonical SMILES for methyl N-(benzenesulfonyl)carbamate is COC(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl N-(benzenesulfonyl)carbamate?
The InChIKey is QHSZICITQBPJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-13-8(10)9-14(11,12)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10).
What are the key properties of methyl N-(benzenesulfonyl)carbamate?
methyl N-(benzenesulfonyl)carbamate has a molecular weight of 215.23 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(benzenesulfonyl)carbamate is sourced from PubChem (CID 676519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).