N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide

C20H29BrN2O2S — CID 170638533

IUPACN-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide
SMILESCS(=O)NC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C20H29BrN2O2S/c1-26(24)22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-25-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3
InChIKeyHWNUICKUVAFNKI-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.61
Rot. Bonds7

About N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide

N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide (PubChem CID 170638533) has the molecular formula C20H29BrN2O2S and a molecular weight of 441.44 g/mol. Its IUPAC name is N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide
PubChem CID170638533
Molecular FormulaC20H29BrN2O2S
Molecular Weight441.44 g/mol
Exact Mass440.11
IUPAC NameN-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide
SMILESCS(=O)NC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1
InChIInChI=1S/C20H29BrN2O2S/c1-26(24)22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-25-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3
InChIKeyHWNUICKUVAFNKI-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide with MolForge

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Related Compounds

N-[3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 167125966
N-[(4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 164799394
1-benzyl-3-(ethoxymethyl)-N-methylsulfanylpiperidin-4-amine
CID 170638485
[(3R,4S)-1-benzyl-4-(methylamino)piperidin-3-yl]methanol
CID 129426999
1-benzyl-4-(dimethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine
CID 170638454
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 167125819
1-benzyl-3-ethylpiperidin-4-ol
CID 23003710
(1-benzylpyrrolidin-3-yl) sulfite
CID 91372704
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
N-[(3S,4S)-1-benzyl-3-[[4-(difluoromethoxy)phenoxy]methyl]piperidin-4-yl]ethanesulfonamide
CID 70818310
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide?
The IUPAC name of N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide (CID 170638533) is N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide.
What is the SMILES notation for N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide?
The canonical SMILES for N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide is CS(=O)NC1CCN(Cc2ccccc2)CC1COC1CC=C(Br)CC1.
What is the InChIKey of N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide?
The InChIKey is HWNUICKUVAFNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O2S/c1-26(24)22-20-11-12-23(13-16-5-3-2-4-6-16)14-17(20)15-25-19-9-7-18(21)8-10-19/h2-7,17,19-20,22H,8-15H2,1H3.
What are the key properties of N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide?
N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide has a molecular weight of 441.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-3-[(4-bromocyclohex-3-en-1-yl)oxymethyl]piperidin-4-yl]methanesulfinamide is sourced from PubChem (CID 170638533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).