[4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone

C24H31N3O6S2 — CID 43926343

About [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone (PubChem CID 43926343) has the molecular formula C24H31N3O6S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone.

Molecular Properties

• Compound Name: [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
• PubChem CID: 43926343
• Molecular Formula: C24H31N3O6S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.17
• IUPAC Name: [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
• SMILES: CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)O2
• InChI: InChI=1S/C24H31N3O6S2/c1-24(2,3)18-10-11-21-20(16-18)27(34(4,29)30)17-22(33-21)23(28)25-12-14-26(15-13-25)35(31,32)19-8-6-5-7-9-19/h5-11,16,22H,12-15,17H2,1-4H3
• InChIKey: RSEGNNISVAYTEJ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 104.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?

The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone (CID 43926343) is [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone.

What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?

The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone is CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)O2.

What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?

The InChIKey is RSEGNNISVAYTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S2/c1-24(2,3)18-10-11-21-20(16-18)27(34(4,29)30)17-22(33-21)23(28)25-12-14-26(15-13-25)35(31,32)19-8-6-5-7-9-19/h5-11,16,22H,12-15,17H2,1-4H3.

What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone?

[4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone has a molecular weight of 521.66 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone is sourced from PubChem (CID 43926343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).