2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate

C15H22ClNO5S — CID 118379152

IUPAC2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate
SMILESCCC1(CC)O[C@@H](CCOS(N)(=O)=O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C15H22ClNO5S/c1-3-15(4-2)21-13(9-10-20-23(17,18)19)14(22-15)11-7-5-6-8-12(11)16/h5-8,13-14H,3-4,9-10H2,1-2H3,(H2,17,18,19)/t13-,14-/m0/s1
InChIKeyIQUJYITYUVTFDO-KBPBESRZSA-N
MW363.86 g/mol
LogP2.92
Rot. Bonds7

About 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate

2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate (PubChem CID 118379152) has the molecular formula C15H22ClNO5S and a molecular weight of 363.86 g/mol. Its IUPAC name is 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate.

Molecular Properties

Compound Name2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate
PubChem CID118379152
Molecular FormulaC15H22ClNO5S
Molecular Weight363.86 g/mol
Exact Mass363.09
IUPAC Name2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate
SMILESCCC1(CC)O[C@@H](CCOS(N)(=O)=O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C15H22ClNO5S/c1-3-15(4-2)21-13(9-10-20-23(17,18)19)14(22-15)11-7-5-6-8-12(11)16/h5-8,13-14H,3-4,9-10H2,1-2H3,(H2,17,18,19)/t13-,14-/m0/s1
InChIKeyIQUJYITYUVTFDO-KBPBESRZSA-N
XLogP2.92
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.86
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate
CID 90026864
[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90026561
[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 91810302
2-[(4S,5S)-5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl sulfamate
CID 118379186
2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
CID 144861581
(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane
CID 129085548
4-[(2-chlorophenyl)methyl]-2,2-diethyl-5-methyl-1,3-dioxolane
CID 118279079
cis-(1R,2S)-2-(2-chlorophenyl)-1-ethylcyclopropan-1-amine
CID 90212874
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90027017
methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate
CID 175000162
[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90026272

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate?
The IUPAC name of 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate (CID 118379152) is 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate.
What is the SMILES notation for 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate?
The canonical SMILES for 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate is CCC1(CC)O[C@@H](CCOS(N)(=O)=O)[C@H](c2ccccc2Cl)O1.
What is the InChIKey of 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate?
The InChIKey is IQUJYITYUVTFDO-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22ClNO5S/c1-3-15(4-2)21-13(9-10-20-23(17,18)19)14(22-15)11-7-5-6-8-12(11)16/h5-8,13-14H,3-4,9-10H2,1-2H3,(H2,17,18,19)/t13-,14-/m0/s1.
What are the key properties of 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate?
2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate has a molecular weight of 363.86 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-(2-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]ethyl sulfamate is sourced from PubChem (CID 118379152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).