4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide

C34H43FN4O4S — CID 68658951

About 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide

4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 68658951) has the molecular formula C34H43FN4O4S and a molecular weight of 622.81 g/mol. Its IUPAC name is 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 68658951
• Molecular Formula: C34H43FN4O4S
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.30
• IUPAC Name: 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CCCN1CC2(CCN(Cc3cccc(OC(C)C)c3)CC2)N(c2cc(F)ccc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O
• InChI: InChI=1S/C34H43FN4O4S/c1-6-18-38-24-34(16-19-37(20-17-34)23-26-8-7-9-29(21-26)43-25(2)3)39(33(38)40)32-22-28(35)12-15-31(32)27-10-13-30(14-11-27)44(41,42)36(4)5/h7-15,21-22,25H,6,16-20,23-24H2,1-5H3
• InChIKey: LTNBVVUBZMQLLC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide (CID 68658951) is 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide is CCCN1CC2(CCN(Cc3cccc(OC(C)C)c3)CC2)N(c2cc(F)ccc2-c2ccc(S(=O)(=O)N(C)C)cc2)C1=O.

What is the InChIKey of 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is LTNBVVUBZMQLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O4S/c1-6-18-38-24-34(16-19-37(20-17-34)23-26-8-7-9-29(21-26)43-25(2)3)39(33(38)40)32-22-28(35)12-15-31(32)27-10-13-30(14-11-27)44(41,42)36(4)5/h7-15,21-22,25H,6,16-20,23-24H2,1-5H3.

What are the key properties of 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 622.81 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-2-[2-oxo-8-[(3-propan-2-yloxyphenyl)methyl]-3-propyl-1,3,8-triazaspiro[4.5]decan-1-yl]phenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 68658951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).