3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

C34H39F3N6O4S — CID 122687690

About 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 122687690) has the molecular formula C34H39F3N6O4S and a molecular weight of 684.79 g/mol. Its IUPAC name is 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 122687690
• Molecular Formula: C34H39F3N6O4S
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.27
• IUPAC Name: 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1ccc(CNS(=O)(=O)c2c(C(F)(F)F)ccc(C3CCC4(CCNCC4)CC3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H39F3N6O4S/c1-46-26-7-3-23(4-8-26)21-39-48(44,45)31-29(34(35,36)37)12-11-28(25-13-15-33(16-14-25)17-19-38-20-18-33)30(31)32-40-41-42-43(32)22-24-5-9-27(47-2)10-6-24/h3-12,25,38-39H,13-22H2,1-2H3
• InChIKey: GYTHSDCCBRWGQK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 122687690) is 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2c(C(F)(F)F)ccc(C3CCC4(CCNCC4)CC3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The InChIKey is GYTHSDCCBRWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N6O4S/c1-46-26-7-3-23(4-8-26)21-39-48(44,45)31-29(34(35,36)37)12-11-28(25-13-15-33(16-14-25)17-19-38-20-18-33)30(31)32-40-41-42-43(32)22-24-5-9-27(47-2)10-6-24/h3-12,25,38-39H,13-22H2,1-2H3.

What are the key properties of 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 684.79 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-azaspiro[5.5]undecan-9-yl)-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 122687690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).