N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide

C23H35N5O4S — CID 90702871

About N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide

N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide (PubChem CID 90702871) has the molecular formula C23H35N5O4S and a molecular weight of 477.63 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide
• PubChem CID: 90702871
• Molecular Formula: C23H35N5O4S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.24
• IUPAC Name: N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide
• SMILES: CN(C)S(=O)(=O)N1CCC2(C=C(C(=O)N3CCN(CCCc4ccccc4)CC3)NO2)CC1
• InChI: InChI=1S/C23H35N5O4S/c1-25(2)33(30,31)28-13-10-23(11-14-28)19-21(24-32-23)22(29)27-17-15-26(16-18-27)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,19,24H,6,9-18H2,1-2H3
• InChIKey: VOCNPZOCXNNTCK-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide?

The IUPAC name of N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide (CID 90702871) is N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide.

What is the SMILES notation for N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide?

The canonical SMILES for N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide is CN(C)S(=O)(=O)N1CCC2(C=C(C(=O)N3CCN(CCCc4ccccc4)CC3)NO2)CC1.

What is the InChIKey of N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide?

The InChIKey is VOCNPZOCXNNTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4S/c1-25(2)33(30,31)28-13-10-23(11-14-28)19-21(24-32-23)22(29)27-17-15-26(16-18-27)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,19,24H,6,9-18H2,1-2H3.

What are the key properties of N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide?

N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide has a molecular weight of 477.63 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[4-(3-phenylpropyl)piperazine-1-carbonyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide is sourced from PubChem (CID 90702871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).