tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate

C17H25FN2O5S2 — CID 151807736

IUPACtert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)c2ccc(S(N)(=O)=O)cc2F)CC1
InChIInChI=1S/C17H25FN2O5S2/c1-17(2,3)25-16(21)20-8-6-12(7-9-20)11-26(22)15-5-4-13(10-14(15)18)27(19,23)24/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,23,24)
InChIKeyRZYROGCRMOPHKG-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate (PubChem CID 151807736) has the molecular formula C17H25FN2O5S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate
PubChem CID151807736
Molecular FormulaC17H25FN2O5S2
Molecular Weight420.53 g/mol
Exact Mass420.12
IUPAC Nametert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)c2ccc(S(N)(=O)=O)cc2F)CC1
InChIInChI=1S/C17H25FN2O5S2/c1-17(2,3)25-16(21)20-8-6-12(7-9-20)11-26(22)15-5-4-13(10-14(15)18)27(19,23)24/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,23,24)
InChIKeyRZYROGCRMOPHKG-UHFFFAOYSA-N
XLogP2.23
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171549
tert-butyl 4-[(3-methylpyrazin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634237
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide
CID 135331652
tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
CID 60539981
tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate (CID 151807736) is tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)c2ccc(S(N)(=O)=O)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate?
The InChIKey is RZYROGCRMOPHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O5S2/c1-17(2,3)25-16(21)20-8-6-12(7-9-20)11-26(22)15-5-4-13(10-14(15)18)27(19,23)24/h4-5,10,12H,6-9,11H2,1-3H3,(H2,19,23,24).
What are the key properties of tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 151807736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).