tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate

C24H28F3NO4S2 — CID 24952520

IUPACtert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F3NO4S2/c1-23(2,3)32-22(29)28-13-11-17(12-14-28)16-33-21-15-19(9-10-20(21)24(25,26)27)34(30,31)18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyCJMMMXNDTNKYMI-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.28
Rot. Bonds5

About tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 24952520) has the molecular formula C24H28F3NO4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
PubChem CID24952520
Molecular FormulaC24H28F3NO4S2
Molecular Weight515.62 g/mol
Exact Mass515.14
IUPAC Nametert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CSc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F3NO4S2/c1-23(2,3)32-22(29)28-13-11-17(12-14-28)16-33-21-15-19(9-10-20(21)24(25,26)27)34(30,31)18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyCJMMMXNDTNKYMI-UHFFFAOYSA-N
XLogP6.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate (CID 24952520) is tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CSc2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is CJMMMXNDTNKYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO4S2/c1-23(2,3)32-22(29)28-13-11-17(12-14-28)16-33-21-15-19(9-10-20(21)24(25,26)27)34(30,31)18-7-5-4-6-8-18/h4-10,15,17H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 515.62 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 24952520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).