N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C24H26N8O3S — CID 166579347

About N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 166579347) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 166579347
• Molecular Formula: C24H26N8O3S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: CC(NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccccc1NS(C)(=O)=O
• InChI: InChI=1S/C24H26N8O3S/c1-16(19-9-4-5-10-20(19)31-36(3,34)35)28-24(33)17-7-6-8-18(13-17)26-14-22-29-30-23(32(22)2)21-11-12-25-15-27-21/h4-13,15-16,26,31H,14H2,1-3H3,(H,28,33)
• InChIKey: FCODPIAOOCRVJM-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 166579347) is N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is CC(NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1ccccc1NS(C)(=O)=O.

What is the InChIKey of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is FCODPIAOOCRVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-16(19-9-4-5-10-20(19)31-36(3,34)35)28-24(33)17-7-6-8-18(13-17)26-14-22-29-30-23(32(22)2)21-11-12-25-15-27-21/h4-13,15-16,26,31H,14H2,1-3H3,(H,28,33).

What are the key properties of N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 506.59 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(methanesulfonamido)phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 166579347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).