1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C18H20N2O5S2 — CID 645355

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H20N2O5S2/c21-18(19-10-14-4-2-8-26-14)13-3-1-7-20(11-13)27(22,23)15-5-6-16-17(9-15)25-12-24-16/h2,4-6,8-9,13H,1,3,7,10-12H2,(H,19,21)
InChIKeyNFLDOXCPSAZELA-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.19
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 645355) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID645355
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H20N2O5S2/c21-18(19-10-14-4-2-8-26-14)13-3-1-7-20(11-13)27(22,23)15-5-6-16-17(9-15)25-12-24-16/h2,4-6,8-9,13H,1,3,7,10-12H2,(H,19,21)
InChIKeyNFLDOXCPSAZELA-UHFFFAOYSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 645355) is 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1cccs1)C1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is NFLDOXCPSAZELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-18(19-10-14-4-2-8-26-14)13-3-1-7-20(11-13)27(22,23)15-5-6-16-17(9-15)25-12-24-16/h2,4-6,8-9,13H,1,3,7,10-12H2,(H,19,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 645355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).