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

C18H26BrNO4S — CID 148568248

IUPACtert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H26BrNO4S/c1-18(2,3)24-17(21)20-10-8-15(9-11-20)13-25(22,23)12-14-4-6-16(19)7-5-14/h4-7,15H,8-13H2,1-3H3
InChIKeyMWJDANWHRJKKHR-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.01
Rot. Bonds4

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

tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate (PubChem CID 148568248) has the molecular formula C18H26BrNO4S and a molecular weight of 432.38 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
PubChem CID148568248
Molecular FormulaC18H26BrNO4S
Molecular Weight432.38 g/mol
Exact Mass431.08
IUPAC Nametert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H26BrNO4S/c1-18(2,3)24-17(21)20-10-8-15(9-11-20)13-25(22,23)12-14-4-6-16(19)7-5-14/h4-7,15H,8-13H2,1-3H3
InChIKeyMWJDANWHRJKKHR-UHFFFAOYSA-N
XLogP4.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629704
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
tert-butyl 4-(cyclopropylmethylsulfonyl)piperidine-1-carboxylate
CID 86660374
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate (CID 148568248) is tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is MWJDANWHRJKKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO4S/c1-18(2,3)24-17(21)20-10-8-15(9-11-20)13-25(22,23)12-14-4-6-16(19)7-5-14/h4-7,15H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 432.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 148568248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).