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

C25H39N5O4S — CID 90854053

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

3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide (PubChem CID 90854053) has the molecular formula C25H39N5O4S and a molecular weight of 505.69 g/mol. Its IUPAC name is 3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide
• PubChem CID: 90854053
• Molecular Formula: C25H39N5O4S
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.27
• IUPAC Name: 3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide
• SMILES: CN(C)S(=O)(=O)N1CCC2(C=C(C(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)NO2)CC1
• InChI: InChI=1S/C25H39N5O4S/c1-24(2,3)21-8-6-20(7-9-21)19-28-14-16-29(17-15-28)23(31)22-18-25(34-26-22)10-12-30(13-11-25)35(32,33)27(4)5/h6-9,18,26H,10-17,19H2,1-5H3
• InChIKey: RIRAMTFEDHOZMH-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide (CID 90854053) is 3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide.

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

The canonical SMILES for 3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide is CN(C)S(=O)(=O)N1CCC2(C=C(C(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)NO2)CC1.

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

The InChIKey is RIRAMTFEDHOZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O4S/c1-24(2,3)21-8-6-20(7-9-21)19-28-14-16-29(17-15-28)23(31)22-18-25(34-26-22)10-12-30(13-11-25)35(32,33)27(4)5/h6-9,18,26H,10-17,19H2,1-5H3.

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

3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide has a molecular weight of 505.69 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-sulfonamide is sourced from PubChem (CID 90854053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).