1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide

C17H23N3O5S — CID 25483106

About 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide (PubChem CID 25483106) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 25483106
• Molecular Formula: C17H23N3O5S
• Molecular Weight: 381.45 g/mol
• Exact Mass: 381.14
• IUPAC Name: 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
• SMILES: CCS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)CC1
• InChI: InChI=1S/C17H23N3O5S/c1-3-26(23,24)20-8-6-12(7-9-20)17(22)18-13-4-5-15-14(10-13)19-16(21)11(2)25-15/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,22)(H,19,21)/t11-/m0/s1
• InChIKey: JIRFZSHKUWQUSC-NSHDSACASA-N
• XLogP: 1.41
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.45
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide?

The IUPAC name of 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide (CID 25483106) is 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)CC1.

What is the InChIKey of 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide?

The InChIKey is JIRFZSHKUWQUSC-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-3-26(23,24)20-8-6-12(7-9-20)17(22)18-13-4-5-15-14(10-13)19-16(21)11(2)25-15/h4-5,10-12H,3,6-9H2,1-2H3,(H,18,22)(H,19,21)/t11-/m0/s1.

What are the key properties of 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide?

1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 25483106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).