methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

C20H21ClN2O5S — CID 1326683

IUPACmethyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O5S/c1-28-20(25)17-4-2-3-5-18(17)22-19(24)14-10-12-23(13-11-14)29(26,27)16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3,(H,22,24)
InChIKeyZMXRDQAERBCZNS-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.17
Rot. Bonds5

About methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (PubChem CID 1326683) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
PubChem CID1326683
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Namemethyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O5S/c1-28-20(25)17-4-2-3-5-18(17)22-19(24)14-10-12-23(13-11-14)29(26,27)16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3,(H,22,24)
InChIKeyZMXRDQAERBCZNS-UHFFFAOYSA-N
XLogP3.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1325689
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573
1-(4-chlorophenyl)sulfonyl-N-(2-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 39498100
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074517
ethyl 2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074512
1-(4-methylphenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 100648054
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
N-(2-benzoylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100657242
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
methyl 2-[[1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 3601748
methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302720

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (CID 1326683) is methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The InChIKey is ZMXRDQAERBCZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-28-20(25)17-4-2-3-5-18(17)22-19(24)14-10-12-23(13-11-14)29(26,27)16-8-6-15(21)7-9-16/h2-9,14H,10-13H2,1H3,(H,22,24).
What are the key properties of methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate has a molecular weight of 436.92 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 1326683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).