5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide

C26H24F3IN2O5S2 — CID 69116129

IUPAC5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1I)c1ccccc1
InChIInChI=1S/C26H24F3IN2O5S2/c27-26(28,29)22-12-11-21(38(34,35)20-9-5-2-6-10-20)16-24(22)39(36,37)31-19-13-14-32(25(30)15-19)17-23(33)18-7-3-1-4-8-18/h1-12,16,19,25,31H,13-15,17H2
InChIKeyDTWMWGXGNVZVSU-UHFFFAOYSA-N
MW692.52 g/mol
LogP4.92
Rot. Bonds8

About 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 69116129) has the molecular formula C26H24F3IN2O5S2 and a molecular weight of 692.52 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID69116129
Molecular FormulaC26H24F3IN2O5S2
Molecular Weight692.52 g/mol
Exact Mass692.01
IUPAC Name5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1I)c1ccccc1
InChIInChI=1S/C26H24F3IN2O5S2/c27-26(28,29)22-12-11-21(38(34,35)20-9-5-2-6-10-20)16-24(22)39(36,37)31-19-13-14-32(25(30)15-19)17-23(33)18-7-3-1-4-8-18/h1-12,16,19,25,31H,13-15,17H2
InChIKeyDTWMWGXGNVZVSU-UHFFFAOYSA-N
XLogP4.92
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide (CID 69116129) is 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide is O=C(CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1I)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DTWMWGXGNVZVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3IN2O5S2/c27-26(28,29)22-12-11-21(38(34,35)20-9-5-2-6-10-20)16-24(22)39(36,37)31-19-13-14-32(25(30)15-19)17-23(33)18-7-3-1-4-8-18/h1-12,16,19,25,31H,13-15,17H2.
What are the key properties of 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 692.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-(2-iodo-1-phenacylpiperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 69116129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).