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

C21H26N2O5S2 — CID 30248651

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C21H26N2O5S2/c1-16-6-3-4-7-17(16)14-29-11-5-10-22-21(24)13-23(30(2,25)26)18-8-9-19-20(12-18)28-15-27-19/h3-4,6-9,12H,5,10-11,13-15H2,1-2H3,(H,22,24)
InChIKeyFOULARUYFXAYLY-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.93
Rot. Bonds10

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30248651) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30248651
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C21H26N2O5S2/c1-16-6-3-4-7-17(16)14-29-11-5-10-22-21(24)13-23(30(2,25)26)18-8-9-19-20(12-18)28-15-27-19/h3-4,6-9,12H,5,10-11,13-15H2,1-2H3,(H,22,24)
InChIKeyFOULARUYFXAYLY-UHFFFAOYSA-N
XLogP2.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220090
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30248640
2-(3-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031898
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 30248283
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2223195
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 2219429
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2176065
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30248651) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccccc1CSCCCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is FOULARUYFXAYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-16-6-3-4-7-17(16)14-29-11-5-10-22-21(24)13-23(30(2,25)26)18-8-9-19-20(12-18)28-15-27-19/h3-4,6-9,12H,5,10-11,13-15H2,1-2H3,(H,22,24).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 450.58 g/mol, XLogP of 2.93, 10 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-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30248651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).