2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide

C19H22N2O5S — CID 113151369

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-20(11-15-6-4-3-5-7-15)19(22)13-21(27(2,23)24)12-16-8-9-17-18(10-16)26-14-25-17/h3-10H,11-14H2,1-2H3
InChIKeyRBTWREKFIJIFLQ-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.84
Rot. Bonds7

About 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide

2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide (PubChem CID 113151369) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide
PubChem CID113151369
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-20(11-15-6-4-3-5-7-15)19(22)13-21(27(2,23)24)12-16-8-9-17-18(10-16)26-14-25-17/h3-10H,11-14H2,1-2H3
InChIKeyRBTWREKFIJIFLQ-UHFFFAOYSA-N
XLogP1.84
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7326582
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 133149629
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 28571905
N-benzyl-N-methyl-2-[2-methylpropyl(methylsulfonyl)amino]acetamide
CID 113148459
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-cyclopropylacetamide
CID 113151341
2-[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]-N-benzyl-N-methylacetamide
CID 42851103
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125047392
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 113151358
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(4-ethylphenyl)acetamide
CID 113151399
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide
CID 31339501
N,N-dibenzyl-2-[benzyl(methylsulfonyl)amino]acetamide
CID 126109198
N-benzyl-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464576

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide (CID 113151369) is 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN(Cc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide?
The InChIKey is RBTWREKFIJIFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-20(11-15-6-4-3-5-7-15)19(22)13-21(27(2,23)24)12-16-8-9-17-18(10-16)26-14-25-17/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide?
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide has a molecular weight of 390.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide is sourced from PubChem (CID 113151369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).