N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide

C12H17N3O5S — CID 112992858

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide
SMILESCN(C)S(=O)(=O)NCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17N3O5S/c1-15(2)21(17,18)14-7-12(16)13-6-9-3-4-10-11(5-9)20-8-19-10/h3-5,14H,6-8H2,1-2H3,(H,13,16)
InChIKeyRJIBOJRSNDYRRH-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.57
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide (PubChem CID 112992858) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide
PubChem CID112992858
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide
SMILESCN(C)S(=O)(=O)NCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17N3O5S/c1-15(2)21(17,18)14-7-12(16)13-6-9-3-4-10-11(5-9)20-8-19-10/h3-5,14H,6-8H2,1-2H3,(H,13,16)
InChIKeyRJIBOJRSNDYRRH-UHFFFAOYSA-N
XLogP-0.57
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2973295
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
CID 7189349
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8917883
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide (CID 112992858) is N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide is CN(C)S(=O)(=O)NCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide?
The InChIKey is RJIBOJRSNDYRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-15(2)21(17,18)14-7-12(16)13-6-9-3-4-10-11(5-9)20-8-19-10/h3-5,14H,6-8H2,1-2H3,(H,13,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide has a molecular weight of 315.35 g/mol, XLogP of -0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(dimethylsulfamoylamino)acetamide is sourced from PubChem (CID 112992858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).