4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide

C14H21BrN2O2S — CID 114682728

IUPAC4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCC1CN(c2ccc(S(=O)(=O)N(C)C)cc2)CCC1Br
InChIInChI=1S/C14H21BrN2O2S/c1-11-10-17(9-8-14(11)15)12-4-6-13(7-5-12)20(18,19)16(2)3/h4-7,11,14H,8-10H2,1-3H3
InChIKeyKQXCZLWJIWDIRD-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.55
Rot. Bonds3

About 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide

4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 114682728) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID114682728
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
SMILESCC1CN(c2ccc(S(=O)(=O)N(C)C)cc2)CCC1Br
InChIInChI=1S/C14H21BrN2O2S/c1-11-10-17(9-8-14(11)15)12-4-6-13(7-5-12)20(18,19)16(2)3/h4-7,11,14H,8-10H2,1-3H3
InChIKeyKQXCZLWJIWDIRD-UHFFFAOYSA-N
XLogP2.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]benzenesulfonamide
CID 94450668
N,N-dimethyl-4-[4-(methylamino)piperidin-1-yl]benzenesulfonamide
CID 60807414
4-[3-(bromomethyl)piperidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 80672154
4-(4-bromo-3-methylpiperidin-1-yl)pyridine
CID 114682788
N,N-dimethyl-4-(4-piperidin-4-ylpiperidin-1-yl)benzenesulfonamide
CID 71081142
4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-N,N-dimethylbenzenesulfonamide
CID 80668533
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
6-(4-chloro-3-methylpiperidin-1-yl)-N,N-dimethylpyridine-3-sulfonamide
CID 103341441
6-(3-chloro-4-methylpiperidin-1-yl)-N,N-dimethylpyridine-3-sulfonamide
CID 103341456
4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 102935175
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylbenzenesulfonamide
CID 102683477
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylbenzenesulfonamide
CID 102683870

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide (CID 114682728) is 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide is CC1CN(c2ccc(S(=O)(=O)N(C)C)cc2)CCC1Br.
What is the InChIKey of 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is KQXCZLWJIWDIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-11-10-17(9-8-14(11)15)12-4-6-13(7-5-12)20(18,19)16(2)3/h4-7,11,14H,8-10H2,1-3H3.
What are the key properties of 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide?
4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 114682728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).