N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide

C17H27N3O5S — CID 113138355

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
SMILESCN(C)CCCN(CCC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C17H27N3O5S/c1-19(2)8-4-9-20(26(3,22)23)10-7-17(21)18-12-14-5-6-15-16(11-14)25-13-24-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,18,21)
InChIKeyTZUHNSUHCOUWNE-UHFFFAOYSA-N
MW385.49 g/mol
LogP0.63
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide (PubChem CID 113138355) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
PubChem CID113138355
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
SMILESCN(C)CCCN(CCC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C17H27N3O5S/c1-19(2)8-4-9-20(26(3,22)23)10-7-17(21)18-12-14-5-6-15-16(11-14)25-13-24-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,18,21)
InChIKeyTZUHNSUHCOUWNE-UHFFFAOYSA-N
XLogP0.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113139706
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113151358
N-(1,3-benzodioxol-5-yl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138212
3-[3-(dimethylamino)propyl-methylsulfonylamino]-N-(pyridin-4-ylmethyl)propanamide
CID 113138358
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141625
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]acetamide
CID 113148075
N-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138109
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151758

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide (CID 113138355) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide is CN(C)CCCN(CCC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide?
The InChIKey is TZUHNSUHCOUWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-19(2)8-4-9-20(26(3,22)23)10-7-17(21)18-12-14-5-6-15-16(11-14)25-13-24-15/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide has a molecular weight of 385.49 g/mol, XLogP of 0.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide is sourced from PubChem (CID 113138355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).