2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate

C22H28F3N5O7S2 — CID 160737241

About 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate

2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate (PubChem CID 160737241) has the molecular formula C22H28F3N5O7S2 and a molecular weight of 595.62 g/mol. Its IUPAC name is 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
• PubChem CID: 160737241
• Molecular Formula: C22H28F3N5O7S2
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.14
• IUPAC Name: 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate
• SMILES: CCCN(CCOS(C)(=O)=O)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccnc2)CC1
• InChI: InChI=1S/C22H28F3N5O7S2/c1-3-7-28(12-13-37-38(2,33)34)21-19(22(23,24)25)14-18(30(31)32)15-20(21)39(35,36)29-10-8-27(9-11-29)17-5-4-6-26-16-17/h4-6,14-16H,3,7-13H2,1-2H3
• InChIKey: WSUOXOVNKKYSDO-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 143.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate?

The IUPAC name of 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate (CID 160737241) is 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate.

What is the SMILES notation for 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate?

The canonical SMILES for 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate is CCCN(CCOS(C)(=O)=O)c1c(C(F)(F)F)cc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2cccnc2)CC1.

What is the InChIKey of 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate?

The InChIKey is WSUOXOVNKKYSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O7S2/c1-3-7-28(12-13-37-38(2,33)34)21-19(22(23,24)25)14-18(30(31)32)15-20(21)39(35,36)29-10-8-27(9-11-29)17-5-4-6-26-16-17/h4-6,14-16H,3,7-13H2,1-2H3.

What are the key properties of 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate?

2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate has a molecular weight of 595.62 g/mol, XLogP of 2.71, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-nitro-N-propyl-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)anilino]ethyl methanesulfonate is sourced from PubChem (CID 160737241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).