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

C12H18N2O5S — CID 175002719

IUPACmethyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
SMILESCOS(=O)(=O)NC1OC(C)(C)OC1c1ccccc1N
InChIInChI=1S/C12H18N2O5S/c1-12(2)18-10(8-6-4-5-7-9(8)13)11(19-12)14-20(15,16)17-3/h4-7,10-11,14H,13H2,1-3H3
InChIKeyMRCFHVXETYSXLA-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.90
Rot. Bonds4

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

methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate (PubChem CID 175002719) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate.

Molecular Properties

Compound Namemethyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
PubChem CID175002719
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
SMILESCOS(=O)(=O)NC1OC(C)(C)OC1c1ccccc1N
InChIInChI=1S/C12H18N2O5S/c1-12(2)18-10(8-6-4-5-7-9(8)13)11(19-12)14-20(15,16)17-3/h4-7,10-11,14H,13H2,1-3H3
InChIKeyMRCFHVXETYSXLA-UHFFFAOYSA-N
XLogP0.90
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate
CID 175002697
methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
CID 175002760
2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline
CID 163899363
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 N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate
CID 175000162
3-(2-aminophenyl)-N-ethyloxiran-2-amine
CID 123178084
2-(3-methyloxiran-2-yl)aniline
CID 163937160
[5-(2-aminophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90026561
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 91810302
(4R,5R)-4-N,5-N-bis(2-aminophenyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxamide
CID 11079170
2-(3,3,4,4-tetramethylcyclopentyl)aniline
CID 23142752

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The IUPAC name of methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate (CID 175002719) is methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate.
What is the SMILES notation for methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The canonical SMILES for methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate is COS(=O)(=O)NC1OC(C)(C)OC1c1ccccc1N.
What is the InChIKey of methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
The InChIKey is MRCFHVXETYSXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-12(2)18-10(8-6-4-5-7-9(8)13)11(19-12)14-20(15,16)17-3/h4-7,10-11,14H,13H2,1-3H3.
What are the key properties of methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate?
methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate has a molecular weight of 302.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate is sourced from PubChem (CID 175002719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).