benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate

C12H16ClNO4S — CID 84715697

IUPACbenzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
SMILESCN(CCCS(=O)(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16ClNO4S/c1-14(8-5-9-19(13,16)17)12(15)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyNYLFEMVQHSLBDX-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.21
Rot. Bonds6

About benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate

benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate (PubChem CID 84715697) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
PubChem CID84715697
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namebenzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
SMILESCN(CCCS(=O)(=O)Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16ClNO4S/c1-14(8-5-9-19(13,16)17)12(15)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyNYLFEMVQHSLBDX-UHFFFAOYSA-N
XLogP2.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
benzyl N-butan-2-yl-N-(2-chlorosulfonylethyl)carbamate
CID 101008171
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
CID 87797194
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate
CID 84715796
benzyl N-amino-N-(2-methylsulfonylethyl)carbamate
CID 10492407
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate?
The IUPAC name of benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate (CID 84715697) is benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate is CN(CCCS(=O)(=O)Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate?
The InChIKey is NYLFEMVQHSLBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-14(8-5-9-19(13,16)17)12(15)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate?
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate has a molecular weight of 305.78 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate is sourced from PubChem (CID 84715697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).