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

C18H17BrN2O5S — CID 20927576

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

N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide (PubChem CID 20927576) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
• PubChem CID: 20927576
• Molecular Formula: C18H17BrN2O5S
• Molecular Weight: 453.31 g/mol
• Exact Mass: 452.00
• IUPAC Name: N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
• SMILES: Cc1cc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1Br
• InChI: InChI=1S/C18H17BrN2O5S/c1-11-9-12(3-5-14(11)19)20-17(22)7-8-27(24,25)13-4-6-15-16(10-13)26-18(23)21(15)2/h3-6,9-10H,7-8H2,1-2H3,(H,20,22)
• InChIKey: KEGQXEKJXXWLLB-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 98.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.31
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide (CID 20927576) is N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide.

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

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

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

The InChIKey is KEGQXEKJXXWLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c1-11-9-12(3-5-14(11)19)20-17(22)7-8-27(24,25)13-4-6-15-16(10-13)26-18(23)21(15)2/h3-6,9-10H,7-8H2,1-2H3,(H,20,22).

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

N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide has a molecular weight of 453.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 20927576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).