N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide

C14H18N2O5S — CID 113148075

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
SMILESC=CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C14H18N2O5S/c1-3-6-16(22(2,18)19)9-14(17)15-8-11-4-5-12-13(7-11)21-10-20-12/h3-5,7H,1,6,8-10H2,2H3,(H,15,17)
InChIKeyBUIJJKOCEFAZDB-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.48
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide (PubChem CID 113148075) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
PubChem CID113148075
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
SMILESC=CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C14H18N2O5S/c1-3-6-16(22(2,18)19)9-14(17)15-8-11-4-5-12-13(7-11)21-10-20-12/h3-5,7H,1,6,8-10H2,2H3,(H,15,17)
InChIKeyBUIJJKOCEFAZDB-UHFFFAOYSA-N
XLogP0.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151758
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113151374
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138355
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42776610
N-[2-[methylsulfonyl(prop-2-enyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113065257
2-[benzenesulfonyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 21380257
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 1090652
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113151358
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9401471
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1297414

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide (CID 113148075) is N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide is C=CCN(CC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide?
The InChIKey is BUIJJKOCEFAZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-3-6-16(22(2,18)19)9-14(17)15-8-11-4-5-12-13(7-11)21-10-20-12/h3-5,7H,1,6,8-10H2,2H3,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide has a molecular weight of 326.37 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide is sourced from PubChem (CID 113148075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).