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

C19H21ClN2O5S2 — CID 2223195

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21ClN2O5S2/c1-29(24,25)22(16-5-6-17-18(10-16)27-13-26-17)11-19(23)21-7-8-28-12-14-3-2-4-15(20)9-14/h2-6,9-10H,7-8,11-13H2,1H3,(H,21,23)
InChIKeySUXCRSHRPGWQMJ-UHFFFAOYSA-N
MW456.97 g/mol
LogP2.88
Rot. Bonds9

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 2223195) has the molecular formula C19H21ClN2O5S2 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID2223195
Molecular FormulaC19H21ClN2O5S2
Molecular Weight456.97 g/mol
Exact Mass456.06
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H21ClN2O5S2/c1-29(24,25)22(16-5-6-17-18(10-16)27-13-26-17)11-19(23)21-7-8-28-12-14-3-2-4-15(20)9-14/h2-6,9-10H,7-8,11-13H2,1H3,(H,21,23)
InChIKeySUXCRSHRPGWQMJ-UHFFFAOYSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 52.88
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-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]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

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30248651
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 126173213
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126195643
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898643
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2283477
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126411723
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide (CID 2223195) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is SUXCRSHRPGWQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S2/c1-29(24,25)22(16-5-6-17-18(10-16)27-13-26-17)11-19(23)21-7-8-28-12-14-3-2-4-15(20)9-14/h2-6,9-10H,7-8,11-13H2,1H3,(H,21,23).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 456.97 g/mol, XLogP of 2.88, 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-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 2223195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).