N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide

C20H29N3O5S — CID 18574292

IUPACN-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
SMILESO=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C20H29N3O5S/c24-19(20(25)22-15-17-8-6-14-28-17)21-12-11-16-7-4-5-13-23(16)29(26,27)18-9-2-1-3-10-18/h1-3,9-10,16-17H,4-8,11-15H2,(H,21,24)(H,22,25)
InChIKeyLQGXYKXTMUHSAM-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.03
Rot. Bonds7

About N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide

N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide (PubChem CID 18574292) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
PubChem CID18574292
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC NameN-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
SMILESO=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C20H29N3O5S/c24-19(20(25)22-15-17-8-6-14-28-17)21-12-11-16-7-4-5-13-23(16)29(26,27)18-9-2-1-3-10-18/h1-3,9-10,16-17H,4-8,11-15H2,(H,21,24)(H,22,25)
InChIKeyLQGXYKXTMUHSAM-UHFFFAOYSA-N
XLogP1.03
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide (CID 18574292) is N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide is O=C(NCCC1CCCCN1S(=O)(=O)c1ccccc1)C(=O)NCC1CCCO1.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
The InChIKey is LQGXYKXTMUHSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c24-19(20(25)22-15-17-8-6-14-28-17)21-12-11-16-7-4-5-13-23(16)29(26,27)18-9-2-1-3-10-18/h1-3,9-10,16-17H,4-8,11-15H2,(H,21,24)(H,22,25).
What are the key properties of N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide?
N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide has a molecular weight of 423.54 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 18574292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).