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

C20H24N2O6S — CID 30248576

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N2O6S/c1-26-17-8-5-15(6-9-17)4-3-11-21-20(23)13-22(29(2,24)25)16-7-10-18-19(12-16)28-14-27-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,21,23)
InChIKeyBWDGKXBSWYLUCN-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.94
Rot. Bonds9

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide (PubChem CID 30248576) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide
PubChem CID30248576
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N2O6S/c1-26-17-8-5-15(6-9-17)4-3-11-21-20(23)13-22(29(2,24)25)16-7-10-18-19(12-16)28-14-27-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,21,23)
InChIKeyBWDGKXBSWYLUCN-UHFFFAOYSA-N
XLogP1.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.94
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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 100754020
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 2219429
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30220067
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30242386
N-[3-(4-methoxyphenyl)propyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30277544
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843
2-(4-bromo-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2281472
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-methoxyethyl)acetamide
CID 113156555
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2243415
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30248640
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30246318
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132730829

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide (CID 30248576) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide is COc1ccc(CCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide?
The InChIKey is BWDGKXBSWYLUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-26-17-8-5-15(6-9-17)4-3-11-21-20(23)13-22(29(2,24)25)16-7-10-18-19(12-16)28-14-27-18/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,21,23).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 420.49 g/mol, XLogP of 1.94, 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-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 30248576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).