methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate

C21H22Cl2N2O5S — CID 46561005

IUPACmethyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c1-30-21(27)16-7-5-14(6-8-16)13-24-20(26)15-9-11-25(12-10-15)31(28,29)19-17(22)3-2-4-18(19)23/h2-8,15H,9-13H2,1H3,(H,24,26)
InChIKeyRXQCWUHTDBRQHF-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.50
Rot. Bonds6

About methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate

methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate (PubChem CID 46561005) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
PubChem CID46561005
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Namemethyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c1-30-21(27)16-7-5-14(6-8-16)13-24-20(26)15-9-11-25(12-10-15)31(28,29)19-17(22)3-2-4-18(19)23/h2-8,15H,9-13H2,1H3,(H,24,26)
InChIKeyRXQCWUHTDBRQHF-UHFFFAOYSA-N
XLogP3.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dichlorophenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 40630200
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
1-(2,6-dichlorophenyl)sulfonyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 55711297
1-(2,6-dichlorophenyl)sulfonyl-N-[2-(dimethylamino)-3-methylbutyl]piperidine-4-carboxamide
CID 24650065
1-(2,6-dichlorophenyl)sulfonyl-N-[(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxamide
CID 46466616
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923
N-[[4-(methylcarbamoyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55575715
1-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3192910
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810492
1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
1-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 2668514

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate (CID 46561005) is methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate?
The InChIKey is RXQCWUHTDBRQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-30-21(27)16-7-5-14(6-8-16)13-24-20(26)15-9-11-25(12-10-15)31(28,29)19-17(22)3-2-4-18(19)23/h2-8,15H,9-13H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate?
methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate has a molecular weight of 485.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 46561005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).