N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide

C26H27ClN6O3S — CID 23661629

About N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide

N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide (PubChem CID 23661629) has the molecular formula C26H27ClN6O3S and a molecular weight of 539.06 g/mol. Its IUPAC name is N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
• PubChem CID: 23661629
• Molecular Formula: C26H27ClN6O3S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
• SMILES: Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(NS(=O)(=O)CCN4CCCC4)cc3)nc12
• InChI: InChI=1S/C26H27ClN6O3S/c1-17-14-18(22-16-21(34)8-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-6-20(7-5-19)32-37(35,36)13-12-33-10-2-3-11-33/h4-9,14-16,32,34H,2-3,10-13H2,1H3,(H,28,29,31)
• InChIKey: RIFBYOCVAASROI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?

The IUPAC name of N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide (CID 23661629) is N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide.

What is the SMILES notation for N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?

The canonical SMILES for N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(NS(=O)(=O)CCN4CCCC4)cc3)nc12.

What is the InChIKey of N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?

The InChIKey is RIFBYOCVAASROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3S/c1-17-14-18(22-16-21(34)8-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-6-20(7-5-19)32-37(35,36)13-12-33-10-2-3-11-33/h4-9,14-16,32,34H,2-3,10-13H2,1H3,(H,28,29,31).

What are the key properties of N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?

N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide has a molecular weight of 539.06 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide is sourced from PubChem (CID 23661629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).