2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

C19H22Cl3N5O5S — CID 58509024

About 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide

2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 58509024) has the molecular formula C19H22Cl3N5O5S and a molecular weight of 538.84 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
• PubChem CID: 58509024
• Molecular Formula: C19H22Cl3N5O5S
• Molecular Weight: 538.84 g/mol
• Exact Mass: 537.04
• IUPAC Name: 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
• SMILES: CC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C19H22Cl3N5O5S/c1-12-2-6-25(7-3-12)18(28)16(4-8-26-9-5-23-19(26)27(29)30)24-33(31,32)17-14(21)10-13(20)11-15(17)22/h5,9-12,16,24H,2-4,6-8H2,1H3
• InChIKey: GFEXEBQSDSDRDU-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.84
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?

The IUPAC name of 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide (CID 58509024) is 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide.

What is the SMILES notation for 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?

The canonical SMILES for 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is CC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1.

What is the InChIKey of 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?

The InChIKey is GFEXEBQSDSDRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl3N5O5S/c1-12-2-6-25(7-3-12)18(28)16(4-8-26-9-5-23-19(26)27(29)30)24-33(31,32)17-14(21)10-13(20)11-15(17)22/h5,9-12,16,24H,2-4,6-8H2,1H3.

What are the key properties of 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide?

2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 538.84 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-trichloro-N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 58509024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).