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

C16H25N3O5S — CID 113151358

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)CN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C16H25N3O5S/c1-18(2)8-4-7-17-16(20)11-19(25(3,21)22)10-13-5-6-14-15(9-13)24-12-23-14/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,17,20)
InChIKeyXLGWDPPOIJCUFD-UHFFFAOYSA-N
MW371.46 g/mol
LogP0.24
Rot. Bonds9

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

2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 113151358) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
PubChem CID113151358
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)CN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C16H25N3O5S/c1-18(2)8-4-7-17-16(20)11-19(25(3,21)22)10-13-5-6-14-15(9-13)24-12-23-14/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,17,20)
InChIKeyXLGWDPPOIJCUFD-UHFFFAOYSA-N
XLogP0.24
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113163211
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113151374
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-cyclopropylacetamide
CID 113151341
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138355
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151758
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(4-ethylphenyl)acetamide
CID 113151399
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
CID 113067211
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 51200052
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide
CID 113151369
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide
CID 113067217
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148075

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide (CID 113151358) is 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCNC(=O)CN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is XLGWDPPOIJCUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-18(2)8-4-7-17-16(20)11-19(25(3,21)22)10-13-5-6-14-15(9-13)24-12-23-14/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,17,20).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide?
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 371.46 g/mol, XLogP of 0.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 113151358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).