1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid

C20H23BrN2O4S — CID 110504593

IUPAC1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-22(28(26,27)19-7-5-17(21)6-8-19)14-15-3-2-4-18(13-15)23-11-9-16(10-12-23)20(24)25/h2-8,13,16H,9-12,14H2,1H3,(H,24,25)
InChIKeyACNTXAGXIOCHHO-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.57
Rot. Bonds6

About 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110504593) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110504593
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H23BrN2O4S/c1-22(28(26,27)19-7-5-17(21)6-8-19)14-15-3-2-4-18(13-15)23-11-9-16(10-12-23)20(24)25/h2-8,13,16H,9-12,14H2,1H3,(H,24,25)
InChIKeyACNTXAGXIOCHHO-UHFFFAOYSA-N
XLogP3.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504610
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152498
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide
CID 166402631
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495379
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495411
1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495412
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495389
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110504593) is 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is CN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is ACNTXAGXIOCHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-22(28(26,27)19-7-5-17(21)6-8-19)14-15-3-2-4-18(13-15)23-11-9-16(10-12-23)20(24)25/h2-8,13,16H,9-12,14H2,1H3,(H,24,25).
What are the key properties of 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 467.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110504593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).