2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

C29H35ClN2O9S — CID 11657386

About 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione (PubChem CID 11657386) has the molecular formula C29H35ClN2O9S and a molecular weight of 623.12 g/mol. Its IUPAC name is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
• PubChem CID: 11657386
• Molecular Formula: C29H35ClN2O9S
• Molecular Weight: 623.12 g/mol
• Exact Mass: 622.18
• IUPAC Name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
• SMILES: CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C15H22ClNO2.C14H13NO7S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3/t12-;/m0./s1
• InChIKey: ZQIIUGYIWZPQAK-YDALLXLXSA-N
• XLogP: 4.28
• TPSA: 158.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.12
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?

The IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione (CID 11657386) is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione.

What is the SMILES notation for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?

The canonical SMILES for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione is CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC.CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.

What is the InChIKey of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?

The InChIKey is ZQIIUGYIWZPQAK-YDALLXLXSA-N. The full InChI is InChI=1S/C15H22ClNO2.C14H13NO7S/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h6-8,12H,5,9-10H2,1-4H3;5-7,13H,2-4H2,1H3/t12-;/m0./s1.

What are the key properties of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione?

2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione has a molecular weight of 623.12 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-[(2S)-1-methoxypropan-2-yl]acetamide;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 11657386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).