N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

C31H43N3O4S — CID 110075790

About N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 110075790) has the molecular formula C31H43N3O4S and a molecular weight of 553.77 g/mol. Its IUPAC name is N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
• PubChem CID: 110075790
• Molecular Formula: C31H43N3O4S
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.30
• IUPAC Name: N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NCC(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)cc1
• InChI: InChI=1S/C31H43N3O4S/c1-25-9-13-28(14-10-25)39(36,37)32-22-30(35)34-18-16-31(17-19-34)15-5-4-7-27-6-2-3-8-29(27)38-21-20-33(24-31)23-26-11-12-26/h2-3,6,8-10,13-14,26,32H,4-5,7,11-12,15-24H2,1H3
• InChIKey: VMIWWCXNBUBPCG-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 110075790) is N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)cc1.

What is the InChIKey of N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?

The InChIKey is VMIWWCXNBUBPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4S/c1-25-9-13-28(14-10-25)39(36,37)32-22-30(35)34-18-16-31(17-19-34)15-5-4-7-27-6-2-3-8-29(27)38-21-20-33(24-31)23-26-11-12-26/h2-3,6,8-10,13-14,26,32H,4-5,7,11-12,15-24H2,1H3.

What are the key properties of N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide?

N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 553.77 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 110075790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).