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

C20H24N2O5S2 — CID 30248640

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCc1ccc(SCCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S2/c1-15-4-7-17(8-5-15)28-11-3-10-21-20(23)13-22(29(2,24)25)16-6-9-18-19(12-16)27-14-26-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,21,23)
InChIKeySXINGOCXFKNFLA-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.79
Rot. Bonds9

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (PubChem CID 30248640) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
PubChem CID30248640
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCc1ccc(SCCCNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S2/c1-15-4-7-17(8-5-15)28-11-3-10-21-20(23)13-22(29(2,24)25)16-6-9-18-19(12-16)27-14-26-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,21,23)
InChIKeySXINGOCXFKNFLA-UHFFFAOYSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.79
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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 2219429
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217353
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30253980
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30248651
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30248576
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2228271
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30224877
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-methoxyethyl)acetamide
CID 113156555

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (CID 30248640) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is Cc1ccc(SCCCNC(=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-methylphenyl)sulfanylpropyl]acetamide?
The InChIKey is SXINGOCXFKNFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-15-4-7-17(8-5-15)28-11-3-10-21-20(23)13-22(29(2,24)25)16-6-9-18-19(12-16)27-14-26-18/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,21,23).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 2.79, 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-methylphenyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 30248640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).