(3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide

C20H28ClN3O5S — CID 92687016

About (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide

(3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 92687016) has the molecular formula C20H28ClN3O5S and a molecular weight of 457.98 g/mol. Its IUPAC name is (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
• PubChem CID: 92687016
• Molecular Formula: C20H28ClN3O5S
• Molecular Weight: 457.98 g/mol
• Exact Mass: 457.14
• IUPAC Name: (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
• InChI: InChI=1S/C20H28ClN3O5S/c21-18-6-2-1-4-16(18)14-22-19(25)17-5-3-9-24(15-17)30(26,27)23-10-7-20(8-11-23)28-12-13-29-20/h1-2,4,6,17H,3,5,7-15H2,(H,22,25)/t17-/m0/s1
• InChIKey: RDEXYNXHICABQY-KRWDZBQOSA-N
• XLogP: 1.75
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.98
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide (CID 92687016) is (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide is O=C(NCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1.

What is the InChIKey of (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?

The InChIKey is RDEXYNXHICABQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28ClN3O5S/c21-18-6-2-1-4-16(18)14-22-19(25)17-5-3-9-24(15-17)30(26,27)23-10-7-20(8-11-23)28-12-13-29-20/h1-2,4,6,17H,3,5,7-15H2,(H,22,25)/t17-/m0/s1.

What are the key properties of (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?

(3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 457.98 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92687016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).