N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide

C20H30ClN5O4S — CID 45220615

About N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide

N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (PubChem CID 45220615) has the molecular formula C20H30ClN5O4S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
• PubChem CID: 45220615
• Molecular Formula: C20H30ClN5O4S
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.17
• IUPAC Name: N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
• SMILES: COc1cc(Cl)c(CN2CCc3nnc(C(NS(C)(=O)=O)C(C)C)n3CC2)cc1OC
• InChI: InChI=1S/C20H30ClN5O4S/c1-13(2)19(24-31(5,27)28)20-23-22-18-6-7-25(8-9-26(18)20)12-14-10-16(29-3)17(30-4)11-15(14)21/h10-11,13,19,24H,6-9,12H2,1-5H3
• InChIKey: XJCAAYUOBGIAIK-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?

The IUPAC name of N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide (CID 45220615) is N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide.

What is the SMILES notation for N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?

The canonical SMILES for N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is COc1cc(Cl)c(CN2CCc3nnc(C(NS(C)(=O)=O)C(C)C)n3CC2)cc1OC.

What is the InChIKey of N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?

The InChIKey is XJCAAYUOBGIAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O4S/c1-13(2)19(24-31(5,27)28)20-23-22-18-6-7-25(8-9-26(18)20)12-14-10-16(29-3)17(30-4)11-15(14)21/h10-11,13,19,24H,6-9,12H2,1-5H3.

What are the key properties of N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide?

N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide has a molecular weight of 472.01 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 45220615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).