methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate

C16H23N3O5S — CID 173488761

IUPACmethyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate
SMILESC=C(N[C@@H](c1ccc2c(c1)OCO2)C(C)(C)C)C(=NS(N)(=O)=O)OC
InChIInChI=1S/C16H23N3O5S/c1-10(15(22-5)19-25(17,20)21)18-14(16(2,3)4)11-6-7-12-13(8-11)24-9-23-12/h6-8,14,18H,1,9H2,2-5H3,(H2,17,20,21)/t14-/m0/s1
InChIKeyQTJPZLRACGKVJX-AWEZNQCLSA-N
MW369.44 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate

methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate (PubChem CID 173488761) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate
PubChem CID173488761
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate
SMILESC=C(N[C@@H](c1ccc2c(c1)OCO2)C(C)(C)C)C(=NS(N)(=O)=O)OC
InChIInChI=1S/C16H23N3O5S/c1-10(15(22-5)19-25(17,20)21)18-14(16(2,3)4)11-6-7-12-13(8-11)24-9-23-12/h6-8,14,18H,1,9H2,2-5H3,(H2,17,20,21)/t14-/m0/s1
InChIKeyQTJPZLRACGKVJX-AWEZNQCLSA-N
XLogP1.85
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate with MolForge

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Related Compounds

3-[[C-[1-[[(1S)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]amino]ethenyl]-N-sulfamoylcarbonimidoyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 173488819
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine
CID 64675655
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutane-1,3-dithiol
CID 170710367
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate?
The IUPAC name of methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate (CID 173488761) is methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate.
What is the SMILES notation for methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate?
The canonical SMILES for methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate is C=C(N[C@@H](c1ccc2c(c1)OCO2)C(C)(C)C)C(=NS(N)(=O)=O)OC.
What is the InChIKey of methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate?
The InChIKey is QTJPZLRACGKVJX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-10(15(22-5)19-25(17,20)21)18-14(16(2,3)4)11-6-7-12-13(8-11)24-9-23-12/h6-8,14,18H,1,9H2,2-5H3,(H2,17,20,21)/t14-/m0/s1.
What are the key properties of methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate?
methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate has a molecular weight of 369.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-N-sulfamoylprop-2-enimidate is sourced from PubChem (CID 173488761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).