4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one

C28H35ClN4O5S — CID 46259214

About 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one

4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one (PubChem CID 46259214) has the molecular formula C28H35ClN4O5S and a molecular weight of 575.13 g/mol. Its IUPAC name is 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
• PubChem CID: 46259214
• Molecular Formula: C28H35ClN4O5S
• Molecular Weight: 575.13 g/mol
• Exact Mass: 574.20
• IUPAC Name: 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
• SMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc32)CC1
• InChI: InChI=1S/C28H35ClN4O5S/c1-19-12-20(2)16-32(15-19)39(36,37)23-6-7-26-25(14-23)33(28(35)18-38-26)17-27(34)31-10-8-30(9-11-31)24-13-22(29)5-4-21(24)3/h4-7,13-14,19-20H,8-12,15-18H2,1-3H3
• InChIKey: JNLZDNAECVCBMT-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.13
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one?

The IUPAC name of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one (CID 46259214) is 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CC(C)CC(C)C4)cc32)CC1.

What is the InChIKey of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one?

The InChIKey is JNLZDNAECVCBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O5S/c1-19-12-20(2)16-32(15-19)39(36,37)23-6-7-26-25(14-23)33(28(35)18-38-26)17-27(34)31-10-8-30(9-11-31)24-13-22(29)5-4-21(24)3/h4-7,13-14,19-20H,8-12,15-18H2,1-3H3.

What are the key properties of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one?

4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one has a molecular weight of 575.13 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 46259214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).