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

C22H28N2O6S — CID 110504610

IUPAC1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cc1OC
InChIInChI=1S/C22H28N2O6S/c1-23(31(27,28)19-7-8-20(29-2)21(14-19)30-3)15-16-5-4-6-18(13-16)24-11-9-17(10-12-24)22(25)26/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,25,26)
InChIKeyPBXJXGIYKDMZSO-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.83
Rot. Bonds8

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

1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110504610) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110504610
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cc1OC
InChIInChI=1S/C22H28N2O6S/c1-23(31(27,28)19-7-8-20(29-2)21(14-19)30-3)15-16-5-4-6-18(13-16)24-11-9-17(10-12-24)22(25)26/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,25,26)
InChIKeyPBXJXGIYKDMZSO-UHFFFAOYSA-N
XLogP2.83
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152498
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495379
3-fluoro-N-methyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]benzenesulfonamide
CID 166402631
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-[2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxamide
CID 126014237
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
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
1-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperidine-4-carboxylic acid
CID 84754136
1-(benzenesulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26594400

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110504610) is 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is COc1ccc(S(=O)(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cc1OC.
What is the InChIKey of 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is PBXJXGIYKDMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-23(31(27,28)19-7-8-20(29-2)21(14-19)30-3)15-16-5-4-6-18(13-16)24-11-9-17(10-12-24)22(25)26/h4-8,13-14,17H,9-12,15H2,1-3H3,(H,25,26).
What are the key properties of 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 448.54 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110504610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).