N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide

C23H23N3O5S — CID 5309802

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C23H23N3O5S/c27-23(25-13-16-8-9-19-20(12-16)31-15-30-19)18-6-3-11-26(14-18)32(28,29)21-7-1-4-17-5-2-10-24-22(17)21/h1-2,4-5,7-10,12,18H,3,6,11,13-15H2,(H,25,27)
InChIKeyKXWXMHPJHZIGDS-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.68
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide (PubChem CID 5309802) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
PubChem CID5309802
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIInChI=1S/C23H23N3O5S/c27-23(25-13-16-8-9-19-20(12-16)31-15-30-19)18-6-3-11-26(14-18)32(28,29)21-7-1-4-17-5-2-10-24-22(17)21/h1-2,4-5,7-10,12,18H,3,6,11,13-15H2,(H,25,27)
InChIKeyKXWXMHPJHZIGDS-UHFFFAOYSA-N
XLogP2.68
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide (CID 5309802) is N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is KXWXMHPJHZIGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c27-23(25-13-16-8-9-19-20(12-16)31-15-30-19)18-6-3-11-26(14-18)32(28,29)21-7-1-4-17-5-2-10-24-22(17)21/h1-2,4-5,7-10,12,18H,3,6,11,13-15H2,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 5309802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).