N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide

C22H29BrN2O2S — CID 59105364

IUPACN-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide
SMILESCc1ccc(Br)c(CC2CCN(CCc3cccc(NS(C)(=O)=O)c3)CC2)c1
InChIInChI=1S/C22H29BrN2O2S/c1-17-6-7-22(23)20(14-17)15-19-9-12-25(13-10-19)11-8-18-4-3-5-21(16-18)24-28(2,26)27/h3-7,14,16,19,24H,8-13,15H2,1-2H3
InChIKeyJDHSTSHGZIRGMS-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.63
Rot. Bonds7

About N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide

N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 59105364) has the molecular formula C22H29BrN2O2S and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide
PubChem CID59105364
Molecular FormulaC22H29BrN2O2S
Molecular Weight465.46 g/mol
Exact Mass464.11
IUPAC NameN-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide
SMILESCc1ccc(Br)c(CC2CCN(CCc3cccc(NS(C)(=O)=O)c3)CC2)c1
InChIInChI=1S/C22H29BrN2O2S/c1-17-6-7-22(23)20(14-17)15-19-9-12-25(13-10-19)11-8-18-4-3-5-21(16-18)24-28(2,26)27/h3-7,14,16,19,24H,8-13,15H2,1-2H3
InChIKeyJDHSTSHGZIRGMS-UHFFFAOYSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
CID 10159820
N-[3-[[4-(2-aminoethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 174728615
4-[(2-bromo-5-chlorophenyl)methyl]-1-[2-(3-ethoxyphenyl)ethyl]piperidine
CID 22675311
3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]benzamide
CID 10115412
N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
CID 24865725
N-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]aniline
CID 71219351
methane;1-[2-[3-(sulfamoylamino)phenyl]ethyl]azepane
CID 70410715
N-[3-[(6-fluoro-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)methyl]phenyl]methanesulfonamide
CID 70999185
2,5-dimethyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887877
N-[3-(3-oxopropyl)phenyl]methanesulfonamide
CID 57444373
N-(3-methylphenyl)-1-(2-phenylethyl)pyrrolidin-3-amine
CID 61211943
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide (CID 59105364) is N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide is Cc1ccc(Br)c(CC2CCN(CCc3cccc(NS(C)(=O)=O)c3)CC2)c1.
What is the InChIKey of N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is JDHSTSHGZIRGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2S/c1-17-6-7-22(23)20(14-17)15-19-9-12-25(13-10-19)11-8-18-4-3-5-21(16-18)24-28(2,26)27/h3-7,14,16,19,24H,8-13,15H2,1-2H3.
What are the key properties of N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide?
N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 465.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59105364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).