N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide

C21H30ClN3O5S — CID 3237795

About N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 3237795) has the molecular formula C21H30ClN3O5S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
• PubChem CID: 3237795
• Molecular Formula: C21H30ClN3O5S
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.16
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
• SMILES: O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
• InChI: InChI=1S/C21H30ClN3O5S/c22-19-3-1-17(2-4-19)5-10-23-20(26)18-6-11-24(12-7-18)31(27,28)25-13-8-21(9-14-25)29-15-16-30-21/h1-4,18H,5-16H2,(H,23,26)
• InChIKey: MBEWINRDLZINTB-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide (CID 3237795) is N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?

The InChIKey is MBEWINRDLZINTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O5S/c22-19-3-1-17(2-4-19)5-10-23-20(26)18-6-11-24(12-7-18)31(27,28)25-13-8-21(9-14-25)29-15-16-30-21/h1-4,18H,5-16H2,(H,23,26).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?

N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 472.01 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 3237795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).