7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C25H27ClN6O5S — CID 46098658

About 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46098658) has the molecular formula C25H27ClN6O5S and a molecular weight of 559.05 g/mol. Its IUPAC name is 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 46098658
• Molecular Formula: C25H27ClN6O5S
• Molecular Weight: 559.05 g/mol
• Exact Mass: 558.15
• IUPAC Name: 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: COc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1OC
• InChI: InChI=1S/C25H27ClN6O5S/c1-35-20-7-5-17(13-22(20)37-3)19-15-27-25-28-16-29-32(25)24(19)30-9-4-10-31(12-11-30)38(33,34)23-14-18(26)6-8-21(23)36-2/h5-8,13-16H,4,9-12H2,1-3H3
• InChIKey: BTDNNUDHGDJNFC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 111.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.05
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46098658) is 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cnc3ncnn3c2N2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1OC.

What is the InChIKey of 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is BTDNNUDHGDJNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O5S/c1-35-20-7-5-17(13-22(20)37-3)19-15-27-25-28-16-29-32(25)24(19)30-9-4-10-31(12-11-30)38(33,34)23-14-18(26)6-8-21(23)36-2/h5-8,13-16H,4,9-12H2,1-3H3.

What are the key properties of 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?

7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 559.05 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46098658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).