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

C27H29ClN6O4S — CID 11649873

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

4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide (PubChem CID 11649873) has the molecular formula C27H29ClN6O4S and a molecular weight of 569.09 g/mol. Its IUPAC name is 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
• PubChem CID: 11649873
• Molecular Formula: C27H29ClN6O4S
• Molecular Weight: 569.09 g/mol
• Exact Mass: 568.17
• IUPAC Name: 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
• SMILES: Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCOCC4)cc3)nc12
• InChI: InChI=1S/C27H29ClN6O4S/c1-18-15-19(23-17-21(35)5-8-24(23)28)16-25-26(18)30-27(32-31-25)29-20-3-6-22(7-4-20)39(36,37)33(2)9-10-34-11-13-38-14-12-34/h3-8,15-17,35H,9-14H2,1-2H3,(H,29,30,32)
• InChIKey: PUJPRSYMMNNGBM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.09
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 11649873) is 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

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

The canonical SMILES for 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide is Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCOCC4)cc3)nc12.

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

The InChIKey is PUJPRSYMMNNGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4S/c1-18-15-19(23-17-21(35)5-8-24(23)28)16-25-26(18)30-27(32-31-25)29-20-3-6-22(7-4-20)39(36,37)33(2)9-10-34-11-13-38-14-12-34/h3-8,15-17,35H,9-14H2,1-2H3,(H,29,30,32).

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

4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 569.09 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 11649873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).