(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C23H28FNO4S — CID 2522750

IUPAC(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H28FNO4S/c1-16-15-18(23(2,3)4)9-10-20(16)29-22(26)17-11-13-25(14-12-17)30(27,28)21-8-6-5-7-19(21)24/h5-10,15,17H,11-14H2,1-4H3
InChIKeyGASSWTGQEJZMRV-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.44
Rot. Bonds4

About (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2522750) has the molecular formula C23H28FNO4S and a molecular weight of 433.55 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2522750
Molecular FormulaC23H28FNO4S
Molecular Weight433.55 g/mol
Exact Mass433.17
IUPAC Name(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C(C)(C)C)ccc1OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H28FNO4S/c1-16-15-18(23(2,3)4)9-10-20(16)29-22(26)17-11-13-25(14-12-17)30(27,28)21-8-6-5-7-19(21)24/h5-10,15,17H,11-14H2,1-4H3
InChIKeyGASSWTGQEJZMRV-UHFFFAOYSA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate
CID 35344136
(4-benzoylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26361230
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
(4-bromo-2-fluorophenyl) 1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55413069
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988
pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 86827180
N-(5-chloro-2-methylphenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 24635780
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
N-(1-amino-2-cyclopropylpropan-2-yl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 119573293
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 2522750) is (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(C(C)(C)C)ccc1OC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GASSWTGQEJZMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4S/c1-16-15-18(23(2,3)4)9-10-20(16)29-22(26)17-11-13-25(14-12-17)30(27,28)21-8-6-5-7-19(21)24/h5-10,15,17H,11-14H2,1-4H3.
What are the key properties of (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2522750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).