N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

C21H24BrN3O5S — CID 20864176

About N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (PubChem CID 20864176) has the molecular formula C21H24BrN3O5S and a molecular weight of 510.41 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• PubChem CID: 20864176
• Molecular Formula: C21H24BrN3O5S
• Molecular Weight: 510.41 g/mol
• Exact Mass: 509.06
• IUPAC Name: N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• SMILES: Cc1cc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1Br
• InChI: InChI=1S/C21H24BrN3O5S/c1-12(2)9-17(20(26)23-14-5-7-16(22)13(3)10-14)24-31(28,29)15-6-8-18-19(11-15)30-21(27)25(18)4/h5-8,10-12,17,24H,9H2,1-4H3,(H,23,26)
• InChIKey: NAOUIHZGOUGWJX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (CID 20864176) is N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is Cc1cc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1Br.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The InChIKey is NAOUIHZGOUGWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5S/c1-12(2)9-17(20(26)23-14-5-7-16(22)13(3)10-14)24-31(28,29)15-6-8-18-19(11-15)30-21(27)25(18)4/h5-8,10-12,17,24H,9H2,1-4H3,(H,23,26).

What are the key properties of N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide has a molecular weight of 510.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 20864176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).