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

C18H26N2O5S2 — CID 2968841

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H26N2O5S2/c1-27(22,23)20(14-7-8-16-17(11-14)25-13-24-16)12-18(21)19-9-10-26-15-5-3-2-4-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,19,21)
InChIKeyKVIVNKCDSVPQHF-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.36
Rot. Bonds8

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide (PubChem CID 2968841) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide
PubChem CID2968841
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H26N2O5S2/c1-27(22,23)20(14-7-8-16-17(11-14)25-13-24-16)12-18(21)19-9-10-26-15-5-3-2-4-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,19,21)
InChIKeyKVIVNKCDSVPQHF-UHFFFAOYSA-N
XLogP2.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.36
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-cyclohexylsulfanylethyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide (CID 2968841) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide is CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide?
The InChIKey is KVIVNKCDSVPQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c1-27(22,23)20(14-7-8-16-17(11-14)25-13-24-16)12-18(21)19-9-10-26-15-5-3-2-4-6-15/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,19,21).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2-cyclohexylsulfanylethyl)acetamide has a molecular weight of 414.55 g/mol, XLogP of 2.36, 8 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-cyclohexylsulfanylethyl)acetamide is sourced from PubChem (CID 2968841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).