N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide

C32H37N7O4S — CID 44553101

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (PubChem CID 44553101) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
• PubChem CID: 44553101
• Molecular Formula: C32H37N7O4S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.26
• IUPAC Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
• SMILES: CCOCc1cc(CNc2nc(C)nc(C)c2C(C)n2ccnc2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
• InChI: InChI=1S/C32H37N7O4S/c1-7-42-18-26-16-25(17-34-32-30(21(3)35-24(6)36-32)22(4)39-15-14-33-19-39)12-13-27(26)28-10-8-9-11-29(28)44(40,41)38-31-20(2)23(5)43-37-31/h8-16,19,22H,7,17-18H2,1-6H3,(H,37,38)(H,34,35,36)
• InChIKey: ZUWWXCNGGGRQMQ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 137.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (CID 44553101) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is CCOCc1cc(CNc2nc(C)nc(C)c2C(C)n2ccnc2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.

What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?

The InChIKey is ZUWWXCNGGGRQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-7-42-18-26-16-25(17-34-32-30(21(3)35-24(6)36-32)22(4)39-15-14-33-19-39)12-13-27(26)28-10-8-9-11-29(28)44(40,41)38-31-20(2)23(5)43-37-31/h8-16,19,22H,7,17-18H2,1-6H3,(H,37,38)(H,34,35,36).

What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 615.76 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-(1-imidazol-1-ylethyl)-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44553101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).