4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

C24H33N3O5S2 — CID 3189908

IUPAC4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)CC2CCCO2)cc1
InChIInChI=1S/C24H33N3O5S2/c1-2-21-9-4-6-16-27(21)34(30,31)24-13-11-23(12-14-24)33(28,29)26(19-22-10-7-17-32-22)18-20-8-3-5-15-25-20/h3,5,8,11-15,21-22H,2,4,6-7,9-10,16-19H2,1H3
InChIKeySBHATDSBXZVISK-UHFFFAOYSA-N
MW507.68 g/mol
LogP3.40
Rot. Bonds9

About 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 3189908) has the molecular formula C24H33N3O5S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID3189908
Molecular FormulaC24H33N3O5S2
Molecular Weight507.68 g/mol
Exact Mass507.19
IUPAC Name4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)CC2CCCO2)cc1
InChIInChI=1S/C24H33N3O5S2/c1-2-21-9-4-6-16-27(21)34(30,31)24-13-11-23(12-14-24)33(28,29)26(19-22-10-7-17-32-22)18-20-8-3-5-15-25-20/h3,5,8,11-15,21-22H,2,4,6-7,9-10,16-19H2,1H3
InChIKeySBHATDSBXZVISK-UHFFFAOYSA-N
XLogP3.40
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 3189908) is 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccn2)CC2CCCO2)cc1.
What is the InChIKey of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is SBHATDSBXZVISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S2/c1-2-21-9-4-6-16-27(21)34(30,31)24-13-11-23(12-14-24)33(28,29)26(19-22-10-7-17-32-22)18-20-8-3-5-15-25-20/h3,5,8,11-15,21-22H,2,4,6-7,9-10,16-19H2,1H3.
What are the key properties of 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 507.68 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpiperidin-1-yl)sulfonyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3189908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).