methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate

C14H20N2O7S — CID 175002722

IUPACmethyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate
SMILESCCC1(CC)OC(NS(=O)(=O)OC)C(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C14H20N2O7S/c1-4-14(5-2)22-12(13(23-14)15-24(19,20)21-3)10-8-6-7-9-11(10)16(17)18/h6-9,12-13,15H,4-5H2,1-3H3
InChIKeyCXOJDVJGKXHCPT-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.01
Rot. Bonds7

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

methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate (PubChem CID 175002722) has the molecular formula C14H20N2O7S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate.

Molecular Properties

Compound Namemethyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate
PubChem CID175002722
Molecular FormulaC14H20N2O7S
Molecular Weight360.39 g/mol
Exact Mass360.10
IUPAC Namemethyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate
SMILESCCC1(CC)OC(NS(=O)(=O)OC)C(c2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C14H20N2O7S/c1-4-14(5-2)22-12(13(23-14)15-24(19,20)21-3)10-8-6-7-9-11(10)16(17)18/h6-9,12-13,15H,4-5H2,1-3H3
InChIKeyCXOJDVJGKXHCPT-UHFFFAOYSA-N
XLogP2.01
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate
CID 175000162
methyl (4S,5R)-2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 90018907
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151823
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
methyl 2-amino-6-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70610503
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
methyl (2R,4R,5R)-2-methyl-5-(2-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 175000233
[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 118151902
[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70530262
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
methyl 2-methyl-5-methylsulfonyl-4-(2-nitrophenyl)-6-phenyl-1,4-dihydropyridine-3-carboxylate
CID 21442893

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate?
The IUPAC name of methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate (CID 175002722) is methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate.
What is the SMILES notation for methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate?
The canonical SMILES for methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate is CCC1(CC)OC(NS(=O)(=O)OC)C(c2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate?
The InChIKey is CXOJDVJGKXHCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7S/c1-4-14(5-2)22-12(13(23-14)15-24(19,20)21-3)10-8-6-7-9-11(10)16(17)18/h6-9,12-13,15H,4-5H2,1-3H3.
What are the key properties of methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate?
methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate has a molecular weight of 360.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate is sourced from PubChem (CID 175002722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).