3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate

C26H33F3N2O6S2 — CID 174546293

IUPAC3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)NC1CCNCC1
InChIInChI=1S/C21H23F3N2O4S2.C5H10O2/c22-21(23,24)20-9-8-19(32(29,30)18-6-2-1-3-7-18)15-16(20)5-4-14-31(27,28)26-17-10-12-25-13-11-17;1-5(2,3)7-4-6/h1-9,15,17,25-26H,10-14H2;4H,1-3H3
InChIKeyMJMCBFRTYRJMFV-UHFFFAOYSA-N
MW590.69 g/mol
LogP4.18
Rot. Bonds8

About 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate

3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate (PubChem CID 174546293) has the molecular formula C26H33F3N2O6S2 and a molecular weight of 590.69 g/mol. Its IUPAC name is 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate.

Molecular Properties

Compound Name3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate
PubChem CID174546293
Molecular FormulaC26H33F3N2O6S2
Molecular Weight590.69 g/mol
Exact Mass590.17
IUPAC Name3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)NC1CCNCC1
InChIInChI=1S/C21H23F3N2O4S2.C5H10O2/c22-21(23,24)20-9-8-19(32(29,30)18-6-2-1-3-7-18)15-16(20)5-4-14-31(27,28)26-17-10-12-25-13-11-17;1-5(2,3)7-4-6/h1-9,15,17,25-26H,10-14H2;4H,1-3H3
InChIKeyMJMCBFRTYRJMFV-UHFFFAOYSA-N
XLogP4.18
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate?
The IUPAC name of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate (CID 174546293) is 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate.
What is the SMILES notation for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate?
The canonical SMILES for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate is CC(C)(C)OC=O.O=S(=O)(CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)NC1CCNCC1.
What is the InChIKey of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate?
The InChIKey is MJMCBFRTYRJMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S2.C5H10O2/c22-21(23,24)20-9-8-19(32(29,30)18-6-2-1-3-7-18)15-16(20)5-4-14-31(27,28)26-17-10-12-25-13-11-17;1-5(2,3)7-4-6/h1-9,15,17,25-26H,10-14H2;4H,1-3H3.
What are the key properties of 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate?
3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate has a molecular weight of 590.69 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-N-piperidin-4-ylprop-2-ene-1-sulfonamide;tert-butyl formate is sourced from PubChem (CID 174546293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).