6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide

C42H42N6O6S — CID 118266508

About 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide

6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide (PubChem CID 118266508) has the molecular formula C42H42N6O6S and a molecular weight of 758.90 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide
• PubChem CID: 118266508
• Molecular Formula: C42H42N6O6S
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.29
• IUPAC Name: 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide
• SMILES: COc1ccc(CN2NN=C(c3c(-c4cccc5ncccc45)ccc(CCO)c3S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)N2)cc1
• InChI: InChI=1S/C42H42N6O6S/c1-52-33-16-9-29(10-17-33)26-47(27-30-11-18-34(53-2)19-12-30)55(50,51)41-32(23-25-49)15-22-38(36-6-4-8-39-37(36)7-5-24-43-39)40(41)42-44-46-48(45-42)28-31-13-20-35(54-3)21-14-31/h4-22,24,46,49H,23,25-28H2,1-3H3,(H,44,45)
• InChIKey: DSVCWFSPLFPKCH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 137.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide?

The IUPAC name of 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide (CID 118266508) is 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide.

What is the SMILES notation for 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide?

The canonical SMILES for 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide is COc1ccc(CN2NN=C(c3c(-c4cccc5ncccc45)ccc(CCO)c3S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)N2)cc1.

What is the InChIKey of 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide?

The InChIKey is DSVCWFSPLFPKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O6S/c1-52-33-16-9-29(10-17-33)26-47(27-30-11-18-34(53-2)19-12-30)55(50,51)41-32(23-25-49)15-22-38(36-6-4-8-39-37(36)7-5-24-43-39)40(41)42-44-46-48(45-42)28-31-13-20-35(54-3)21-14-31/h4-22,24,46,49H,23,25-28H2,1-3H3,(H,44,45).

What are the key properties of 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide?

6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide has a molecular weight of 758.90 g/mol, XLogP of 6.04, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]-1,3-dihydrotetrazol-5-yl]-3-quinolin-5-ylbenzenesulfonamide is sourced from PubChem (CID 118266508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).