N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C18H20N2O5S2 — CID 3235901

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C18H20N2O5S2/c21-18(19-14-5-6-15-16(11-14)25-9-8-24-15)13-3-1-7-20(12-13)27(22,23)17-4-2-10-26-17/h2,4-6,10-11,13H,1,3,7-9,12H2,(H,19,21)
InChIKeyUPRGNEFJQRLLQF-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.56
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 3235901) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID3235901
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C18H20N2O5S2/c21-18(19-14-5-6-15-16(11-14)25-9-8-24-15)13-3-1-7-20(12-13)27(22,23)17-4-2-10-26-17/h2,4-6,10-11,13H,1,3,7-9,12H2,(H,19,21)
InChIKeyUPRGNEFJQRLLQF-UHFFFAOYSA-N
XLogP2.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 3235901) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is UPRGNEFJQRLLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-18(19-14-5-6-15-16(11-14)25-9-8-24-15)13-3-1-7-20(12-13)27(22,23)17-4-2-10-26-17/h2,4-6,10-11,13H,1,3,7-9,12H2,(H,19,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3235901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).