[4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite

C12H17N2O5S- — CID 137403485

IUPAC[4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite
SMILESCN(C)CCNC(=O)OCc1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C12H18N2O5S/c1-14(2)8-7-13-12(15)18-9-10-3-5-11(6-4-10)19-20(16)17/h3-6H,7-9H2,1-2H3,(H,13,15)(H,16,17)/p-1
InChIKeyUUEIYBHZUAJOQE-UHFFFAOYSA-M
MW301.34 g/mol
LogP0.65
Rot. Bonds7

About [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite

[4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite (PubChem CID 137403485) has the molecular formula C12H17N2O5S- and a molecular weight of 301.34 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite
PubChem CID137403485
Molecular FormulaC12H17N2O5S-
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name[4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite
SMILESCN(C)CCNC(=O)OCc1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C12H18N2O5S/c1-14(2)8-7-13-12(15)18-9-10-3-5-11(6-4-10)19-20(16)17/h3-6H,7-9H2,1-2H3,(H,13,15)(H,16,17)/p-1
InChIKeyUUEIYBHZUAJOQE-UHFFFAOYSA-M
XLogP0.65
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
(4-tert-butylphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 170086914
(4-propan-2-ylphenyl)methyl N-[2-[acetyl(methyl)amino]ethyl]carbamate
CID 178047319
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
1-[2-(dimethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868221
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 110757113
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite?
The IUPAC name of [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite (CID 137403485) is [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite.
What is the SMILES notation for [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite?
The canonical SMILES for [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite is CN(C)CCNC(=O)OCc1ccc(OS(=O)[O-])cc1.
What is the InChIKey of [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite?
The InChIKey is UUEIYBHZUAJOQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O5S/c1-14(2)8-7-13-12(15)18-9-10-3-5-11(6-4-10)19-20(16)17/h3-6H,7-9H2,1-2H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite?
[4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite has a molecular weight of 301.34 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethylcarbamoyloxymethyl]phenyl] sulfite is sourced from PubChem (CID 137403485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).