propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate

C22H31N3O6S — CID 53051998

About propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate

propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate (PubChem CID 53051998) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

• Compound Name: propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
• PubChem CID: 53051998
• Molecular Formula: C22H31N3O6S
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.19
• IUPAC Name: propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
• SMILES: CCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21
• InChI: InChI=1S/C22H31N3O6S/c1-2-14-30-21(26)16-25-19-9-8-18(15-20(19)31-22(25)27)32(28,29)24-12-10-23(11-13-24)17-6-4-3-5-7-17/h8-9,15,17H,2-7,10-14,16H2,1H3
• InChIKey: JEYAPFHOVVNZBG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 102.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate?

The IUPAC name of propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate (CID 53051998) is propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate.

What is the SMILES notation for propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate?

The canonical SMILES for propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate is CCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc21.

What is the InChIKey of propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate?

The InChIKey is JEYAPFHOVVNZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-2-14-30-21(26)16-25-19-9-8-18(15-20(19)31-22(25)27)32(28,29)24-12-10-23(11-13-24)17-6-4-3-5-7-17/h8-9,15,17H,2-7,10-14,16H2,1H3.

What are the key properties of propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate?

propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate has a molecular weight of 465.57 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 53051998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).