N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide

C14H18BrFN2O3S — CID 87021342

IUPACN-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H18BrFN2O3S/c1-22(20,21)17-11-4-6-18(7-5-11)14(19)9-10-2-3-13(16)12(15)8-10/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyVYABRFODDXHTCS-UHFFFAOYSA-N
MW393.28 g/mol
LogP1.67
Rot. Bonds4

About N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide

N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide (PubChem CID 87021342) has the molecular formula C14H18BrFN2O3S and a molecular weight of 393.28 g/mol. Its IUPAC name is N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide
PubChem CID87021342
Molecular FormulaC14H18BrFN2O3S
Molecular Weight393.28 g/mol
Exact Mass392.02
IUPAC NameN-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(C(=O)Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H18BrFN2O3S/c1-22(20,21)17-11-4-6-18(7-5-11)14(19)9-10-2-3-13(16)12(15)8-10/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyVYABRFODDXHTCS-UHFFFAOYSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111434111
1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55885637
2-(3-bromo-4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 176515965
N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 119793520
2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119397501
2-(3-bromo-4-fluorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 71939675
N-[1-(2-bromo-5-fluorobenzoyl)piperidin-4-yl]methanesulfonamide
CID 60706031
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
N-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]methanesulfonamide
CID 63212360
tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515927
N-[1-[3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 55484384
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]ethanesulfonamide
CID 108567341

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide (CID 87021342) is N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(C(=O)Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is VYABRFODDXHTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3S/c1-22(20,21)17-11-4-6-18(7-5-11)14(19)9-10-2-3-13(16)12(15)8-10/h2-3,8,11,17H,4-7,9H2,1H3.
What are the key properties of N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide?
N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 393.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 87021342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).