4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

C22H27BrN2O3S — CID 50740373

IUPAC4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCC1CCCC(C)N1C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H27BrN2O3S/c1-16-7-6-8-17(2)25(16)22(26)21(15-18-9-4-3-5-10-18)24-29(27,28)20-13-11-19(23)12-14-20/h3-5,9-14,16-17,21,24H,6-8,15H2,1-2H3
InChIKeyQOJBJUFDDADCDO-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.13
Rot. Bonds6

About 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 50740373) has the molecular formula C22H27BrN2O3S and a molecular weight of 479.44 g/mol. Its IUPAC name is 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID50740373
Molecular FormulaC22H27BrN2O3S
Molecular Weight479.44 g/mol
Exact Mass478.09
IUPAC Name4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCC1CCCC(C)N1C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H27BrN2O3S/c1-16-7-6-8-17(2)25(16)22(26)21(15-18-9-4-3-5-10-18)24-29(27,28)20-13-11-19(23)12-14-20/h3-5,9-14,16-17,21,24H,6-8,15H2,1-2H3
InChIKeyQOJBJUFDDADCDO-UHFFFAOYSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 124583658
2-[(4-bromophenyl)sulfonylamino]-N-(2-methylcyclohexyl)-3-phenylpropanamide
CID 25044437
ethyl 1-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
CID 92698380
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 110347324
(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45290696
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
4-[2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42707544
4-methyl-N-[1-[4-[1-(4-methylbenzoyl)piperidin-4-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 25042768
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 92645898
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide
CID 94861743

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (CID 50740373) is 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is CC1CCCC(C)N1C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is QOJBJUFDDADCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3S/c1-16-7-6-8-17(2)25(16)22(26)21(15-18-9-4-3-5-10-18)24-29(27,28)20-13-11-19(23)12-14-20/h3-5,9-14,16-17,21,24H,6-8,15H2,1-2H3.
What are the key properties of 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 479.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 50740373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).