4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C26H29ClN6O3S — CID 90129565

About 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 90129565) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• PubChem CID: 90129565
• Molecular Formula: C26H29ClN6O3S
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.17
• IUPAC Name: 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• SMILES: Cc1cc(-c2c(O)cccc2Cl)cc2c1N=C(Nc1ccc(S(=O)(=O)NCCN3CCCC3)cc1)NN2
• InChI: InChI=1S/C26H29ClN6O3S/c1-17-15-18(24-21(27)5-4-6-23(24)34)16-22-25(17)30-26(32-31-22)29-19-7-9-20(10-8-19)37(35,36)28-11-14-33-12-2-3-13-33/h4-10,15-16,28,31,34H,2-3,11-14H2,1H3,(H2,29,30,32)
• InChIKey: VDURGTCDQUDADK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 118.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The IUPAC name of 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 90129565) is 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

What is the SMILES notation for 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The canonical SMILES for 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1cc(-c2c(O)cccc2Cl)cc2c1N=C(Nc1ccc(S(=O)(=O)NCCN3CCCC3)cc1)NN2.

What is the InChIKey of 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The InChIKey is VDURGTCDQUDADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c1-17-15-18(24-21(27)5-4-6-23(24)34)16-22-25(17)30-26(32-31-22)29-19-7-9-20(10-8-19)37(35,36)28-11-14-33-12-2-3-13-33/h4-10,15-16,28,31,34H,2-3,11-14H2,1H3,(H2,29,30,32).

What are the key properties of 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 541.08 g/mol, XLogP of 4.42, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 90129565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).