[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide

C13H19BrN2O2S — CID 75473118

IUPAC[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O2S/c14-13-3-1-2-12(8-13)9-16-6-4-11(5-7-16)10-19(15,17)18/h1-3,8,11H,4-7,9-10H2,(H2,15,17,18)
InChIKeyPDMOBEFEDOEUME-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.95
Rot. Bonds4

About [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide

[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide (PubChem CID 75473118) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide
PubChem CID75473118
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O2S/c14-13-3-1-2-12(8-13)9-16-6-4-11(5-7-16)10-19(15,17)18/h1-3,8,11H,4-7,9-10H2,(H2,15,17,18)
InChIKeyPDMOBEFEDOEUME-UHFFFAOYSA-N
XLogP1.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
4-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]morpholine
CID 60503694
N-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-1-amine
CID 62591878
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172901337
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
1-benzyl-4-(benzylsulfonylmethyl)piperidine
CID 18919882
(1-benzylpiperidin-4-yl)methanesulfonic acid
CID 150183274
4-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603548
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide (CID 75473118) is [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide is NS(=O)(=O)CC1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is PDMOBEFEDOEUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-13-3-1-2-12(8-13)9-16-6-4-11(5-7-16)10-19(15,17)18/h1-3,8,11H,4-7,9-10H2,(H2,15,17,18).
What are the key properties of [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide?
[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 347.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 75473118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).