benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate

C16H22ClNO5S — CID 84715796

IUPACbenzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate
SMILESCN(CC1(CS(=O)(=O)Cl)CCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22ClNO5S/c1-18(15(19)23-11-14-5-3-2-4-6-14)12-16(13-24(17,20)21)7-9-22-10-8-16/h2-6H,7-13H2,1H3
InChIKeyIRPFYTKNHUKTRN-UHFFFAOYSA-N
MW375.87 g/mol
LogP2.62
Rot. Bonds6

About benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate

benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate (PubChem CID 84715796) has the molecular formula C16H22ClNO5S and a molecular weight of 375.87 g/mol. Its IUPAC name is benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate
PubChem CID84715796
Molecular FormulaC16H22ClNO5S
Molecular Weight375.87 g/mol
Exact Mass375.09
IUPAC Namebenzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate
SMILESCN(CC1(CS(=O)(=O)Cl)CCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22ClNO5S/c1-18(15(19)23-11-14-5-3-2-4-6-14)12-16(13-24(17,20)21)7-9-22-10-8-16/h2-6H,7-13H2,1H3
InChIKeyIRPFYTKNHUKTRN-UHFFFAOYSA-N
XLogP2.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate (CID 84715796) is benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate is CN(CC1(CS(=O)(=O)Cl)CCOCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate?
The InChIKey is IRPFYTKNHUKTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO5S/c1-18(15(19)23-11-14-5-3-2-4-6-14)12-16(13-24(17,20)21)7-9-22-10-8-16/h2-6H,7-13H2,1H3.
What are the key properties of benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate?
benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate has a molecular weight of 375.87 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-(chlorosulfonylmethyl)oxan-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 84715796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).