3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C25H23N7O3S — CID 118257472

About 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 118257472) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• PubChem CID: 118257472
• Molecular Formula: C25H23N7O3S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.16
• IUPAC Name: 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• SMILES: COc1ccc(Cn2nnc(-c3c(-c4ccc5c(CN)nccc5c4)cccc3S(N)(=O)=O)n2)cc1
• InChI: InChI=1S/C25H23N7O3S/c1-35-19-8-5-16(6-9-19)15-32-30-25(29-31-32)24-21(3-2-4-23(24)36(27,33)34)17-7-10-20-18(13-17)11-12-28-22(20)14-26/h2-13H,14-15,26H2,1H3,(H2,27,33,34)
• InChIKey: XGWBJRBFANBCAC-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 151.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The IUPAC name of 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 118257472) is 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

What is the SMILES notation for 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The canonical SMILES for 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(Cn2nnc(-c3c(-c4ccc5c(CN)nccc5c4)cccc3S(N)(=O)=O)n2)cc1.

What is the InChIKey of 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The InChIKey is XGWBJRBFANBCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3S/c1-35-19-8-5-16(6-9-19)15-32-30-25(29-31-32)24-21(3-2-4-23(24)36(27,33)34)17-7-10-20-18(13-17)11-12-28-22(20)14-26/h2-13H,14-15,26H2,1H3,(H2,27,33,34).

What are the key properties of 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 501.57 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 118257472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).