N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide

C19H22N2O5S — CID 113141625

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccccc1N(CCC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-14-5-3-4-6-16(14)21(27(2,23)24)10-9-19(22)20-12-15-7-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyVAAIYPOYTGONSR-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.20
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 113141625) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
PubChem CID113141625
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
SMILESCc1ccccc1N(CCC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-14-5-3-4-6-16(14)21(27(2,23)24)10-9-19(22)20-12-15-7-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22)
InChIKeyVAAIYPOYTGONSR-UHFFFAOYSA-N
XLogP2.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 21367254
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138355
N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964172
3-(N-acetyl-2-propan-2-ylanilino)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113125690
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
3-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 113144052
3-[acetyl(2-phenylethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113120764
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 18143536
3-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
CID 113139706
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 1090652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide (CID 113141625) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide is Cc1ccccc1N(CCC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is VAAIYPOYTGONSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-5-3-4-6-16(14)21(27(2,23)24)10-9-19(22)20-12-15-7-8-17-18(11-15)26-13-25-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 390.46 g/mol, XLogP of 2.20, 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)-3-(2-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 113141625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).