6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one

C24H27N3O6S — CID 71843378

About 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one

6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one (PubChem CID 71843378) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
• PubChem CID: 71843378
• Molecular Formula: C24H27N3O6S
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.16
• IUPAC Name: 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
• SMILES: COc1ccccc1C=CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)CC1
• InChI: InChI=1S/C24H27N3O6S/c1-17(2)27-20-10-9-19(16-22(20)33-24(27)29)34(30,31)26-14-12-25(13-15-26)23(28)11-8-18-6-4-5-7-21(18)32-3/h4-11,16-17H,12-15H2,1-3H3
• InChIKey: QLVMQTIOAOOAGP-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 102.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?

The IUPAC name of 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one (CID 71843378) is 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one is COc1ccccc1C=CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)CC1.

What is the InChIKey of 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?

The InChIKey is QLVMQTIOAOOAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-17(2)27-20-10-9-19(16-22(20)33-24(27)29)34(30,31)26-14-12-25(13-15-26)23(28)11-8-18-6-4-5-7-21(18)32-3/h4-11,16-17H,12-15H2,1-3H3.

What are the key properties of 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one?

6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one has a molecular weight of 485.56 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 71843378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).