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

C21H22BrN5O4S — CID 122687749

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

6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 122687749) has the molecular formula C21H22BrN5O4S and a molecular weight of 520.41 g/mol. Its IUPAC name is 6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• PubChem CID: 122687749
• Molecular Formula: C21H22BrN5O4S
• Molecular Weight: 520.41 g/mol
• Exact Mass: 519.06
• IUPAC Name: 6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• SMILES: COc1ccc(Cn2nnc(-c3c(C4=CCC(O)CC4)ccc(Br)c3S(N)(=O)=O)n2)cc1
• InChI: InChI=1S/C21H22BrN5O4S/c1-31-16-8-2-13(3-9-16)12-27-25-21(24-26-27)19-17(14-4-6-15(28)7-5-14)10-11-18(22)20(19)32(23,29)30/h2-4,8-11,15,28H,5-7,12H2,1H3,(H2,23,29,30)
• InChIKey: AOEVURZTLSCNQH-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 133.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 122687749) is 6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

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

The canonical SMILES for 6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(Cn2nnc(-c3c(C4=CCC(O)CC4)ccc(Br)c3S(N)(=O)=O)n2)cc1.

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

The InChIKey is AOEVURZTLSCNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O4S/c1-31-16-8-2-13(3-9-16)12-27-25-21(24-26-27)19-17(14-4-6-15(28)7-5-14)10-11-18(22)20(19)32(23,29)30/h2-4,8-11,15,28H,5-7,12H2,1H3,(H2,23,29,30).

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

6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 520.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(4-hydroxycyclohexen-1-yl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 122687749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).