methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate

C14H21NO5S — CID 175000162

IUPACmethyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate
SMILESCCC1(CC)OC(NS(=O)(=O)OC)C(c2ccccc2)O1
InChIInChI=1S/C14H21NO5S/c1-4-14(5-2)19-12(11-9-7-6-8-10-11)13(20-14)15-21(16,17)18-3/h6-10,12-13,15H,4-5H2,1-3H3
InChIKeyVTGOOFITQTXDNO-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.10
Rot. Bonds6

About methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate

methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate (PubChem CID 175000162) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate.

Molecular Properties

Compound Namemethyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate
PubChem CID175000162
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate
SMILESCCC1(CC)OC(NS(=O)(=O)OC)C(c2ccccc2)O1
InChIInChI=1S/C14H21NO5S/c1-4-14(5-2)19-12(11-9-7-6-8-10-11)13(20-14)15-21(16,17)18-3/h6-10,12-13,15H,4-5H2,1-3H3
InChIKeyVTGOOFITQTXDNO-UHFFFAOYSA-N
XLogP2.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate
CID 175002722
methyl (4R,5R)-2,2-diethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 175002789
methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate
CID 175002697
methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
CID 175002719
methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
CID 175002760
[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90026561
methyl (4R,5S)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 118151787
methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
CID 90019177
2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate
CID 118379152
(4S,5S)-2-methoxy-2-methyl-4,5-diphenyl-1,3-dioxolane
CID 14972315
methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
CID 175000157
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237

Frequently Asked Questions

What is the IUPAC name of methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate?
The IUPAC name of methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate (CID 175000162) is methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate.
What is the SMILES notation for methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate?
The canonical SMILES for methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate is CCC1(CC)OC(NS(=O)(=O)OC)C(c2ccccc2)O1.
What is the InChIKey of methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate?
The InChIKey is VTGOOFITQTXDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-14(5-2)19-12(11-9-7-6-8-10-11)13(20-14)15-21(16,17)18-3/h6-10,12-13,15H,4-5H2,1-3H3.
What are the key properties of methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate?
methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate has a molecular weight of 315.39 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate is sourced from PubChem (CID 175000162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).