1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine

C14H19NO4S — CID 4877104

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H19NO4S/c1-11-3-2-6-15(10-11)20(16,17)12-4-5-13-14(9-12)19-8-7-18-13/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyBXKVHIRYGRVQKT-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.88
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine (PubChem CID 4877104) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine
PubChem CID4877104
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H19NO4S/c1-11-3-2-6-15(10-11)20(16,17)12-4-5-13-14(9-12)19-8-7-18-13/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyBXKVHIRYGRVQKT-UHFFFAOYSA-N
XLogP1.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine (CID 4877104) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine is CC1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine?
The InChIKey is BXKVHIRYGRVQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-3-2-6-15(10-11)20(16,17)12-4-5-13-14(9-12)19-8-7-18-13/h4-5,9,11H,2-3,6-8,10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine has a molecular weight of 297.38 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylpiperidine is sourced from PubChem (CID 4877104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).