2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide

C19H22N2O5S — CID 28571905

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-14-4-6-15(7-5-14)11-20(2)19(22)12-21(27(3,23)24)16-8-9-17-18(10-16)26-13-25-17/h4-10H,11-13H2,1-3H3
InChIKeyFNWQKUOSMHGDFO-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.15
Rot. Bonds6

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 28571905) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID28571905
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CN(C)C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-14-4-6-15(7-5-14)11-20(2)19(22)12-21(27(3,23)24)16-8-9-17-18(10-16)26-13-25-17/h4-10H,11-13H2,1-3H3
InChIKeyFNWQKUOSMHGDFO-UHFFFAOYSA-N
XLogP2.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132676147
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046084
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730240
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132623555
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059868
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233381
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100603105
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680352
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 2209187
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide
CID 113151369
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676378
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176770

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (CID 28571905) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CN(C)C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is FNWQKUOSMHGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-4-6-15(7-5-14)11-20(2)19(22)12-21(27(3,23)24)16-8-9-17-18(10-16)26-13-25-17/h4-10H,11-13H2,1-3H3.
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 390.46 g/mol, XLogP of 2.15, 6 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-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 28571905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).