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

C20H22BrN3O5S — CID 20864253

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

N-(4-bromo-3-methylphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide (PubChem CID 20864253) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
• PubChem CID: 20864253
• Molecular Formula: C20H22BrN3O5S
• Molecular Weight: 496.38 g/mol
• Exact Mass: 495.05
• IUPAC Name: N-(4-bromo-3-methylphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide
• SMILES: Cc1cc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C(C)C)ccc1Br
• InChI: InChI=1S/C20H22BrN3O5S/c1-11(2)18(19(25)22-13-5-7-15(21)12(3)9-13)23-30(27,28)14-6-8-16-17(10-14)29-20(26)24(16)4/h5-11,18,23H,1-4H3,(H,22,25)
• InChIKey: ZNWQLJMQFNTHOX-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.38
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-3-methylphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide (CID 20864253) is N-(4-bromo-3-methylphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide.

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

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

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

The InChIKey is ZNWQLJMQFNTHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-11(2)18(19(25)22-13-5-7-15(21)12(3)9-13)23-30(27,28)14-6-8-16-17(10-14)29-20(26)24(16)4/h5-11,18,23H,1-4H3,(H,22,25).

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

N-(4-bromo-3-methylphenyl)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide has a molecular weight of 496.38 g/mol, XLogP of 3.14, 6 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)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]butanamide is sourced from PubChem (CID 20864253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).