tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate

C17H24BrNO3S — CID 155231666

IUPACtert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrNO3S/c1-17(2,3)22-16(20)19-10-8-13(9-11-19)12-23(21)15-6-4-14(18)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyXUMXMMBYCXGTSI-UHFFFAOYSA-N
MW402.35 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate (PubChem CID 155231666) has the molecular formula C17H24BrNO3S and a molecular weight of 402.35 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
PubChem CID155231666
Molecular FormulaC17H24BrNO3S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Nametert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrNO3S/c1-17(2,3)22-16(20)19-10-8-13(9-11-19)12-23(21)15-6-4-14(18)5-7-15/h4-7,13H,8-12H2,1-3H3
InChIKeyXUMXMMBYCXGTSI-UHFFFAOYSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[[(S)-pyrimidin-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97171549
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471
tert-butyl 4-[(3-methylpyrazin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634237
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
tert-butyl 4-[(6-chloropyrimidin-4-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630449
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate (CID 155231666) is tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate?
The InChIKey is XUMXMMBYCXGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3S/c1-17(2,3)22-16(20)19-10-8-13(9-11-19)12-23(21)15-6-4-14(18)5-7-15/h4-7,13H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate has a molecular weight of 402.35 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155231666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).