2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide

C19H20ClFN2O5S2 — CID 2231913

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20ClFN2O5S2/c1-30(25,26)23(13-5-6-17-18(9-13)28-12-27-17)10-19(24)22-7-8-29-11-14-15(20)3-2-4-16(14)21/h2-6,9H,7-8,10-12H2,1H3,(H,22,24)
InChIKeyILKVZLUMDKCKBS-UHFFFAOYSA-N
MW474.96 g/mol
LogP3.02
Rot. Bonds9

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 2231913) has the molecular formula C19H20ClFN2O5S2 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID2231913
Molecular FormulaC19H20ClFN2O5S2
Molecular Weight474.96 g/mol
Exact Mass474.05
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20ClFN2O5S2/c1-30(25,26)23(13-5-6-17-18(9-13)28-12-27-17)10-19(24)22-7-8-29-11-14-15(20)3-2-4-16(14)21/h2-6,9H,7-8,10-12H2,1H3,(H,22,24)
InChIKeyILKVZLUMDKCKBS-UHFFFAOYSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide (CID 2231913) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is ILKVZLUMDKCKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O5S2/c1-30(25,26)23(13-5-6-17-18(9-13)28-12-27-17)10-19(24)22-7-8-29-11-14-15(20)3-2-4-16(14)21/h2-6,9H,7-8,10-12H2,1H3,(H,22,24).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 474.96 g/mol, XLogP of 3.02, 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-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 2231913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).