methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

C20H21ClN2O5S — CID 3726137

IUPACmethyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H21ClN2O5S/c1-28-20(25)15-3-2-4-17(13-15)22-19(24)14-9-11-23(12-10-14)29(26,27)18-7-5-16(21)6-8-18/h2-8,13-14H,9-12H2,1H3,(H,22,24)
InChIKeyNZQZNLZBGFBWRH-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.17
Rot. Bonds5

About methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (PubChem CID 3726137) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
PubChem CID3726137
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Namemethyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H21ClN2O5S/c1-28-20(25)15-3-2-4-17(13-15)22-19(24)14-9-11-23(12-10-14)29(26,27)18-7-5-16(21)6-8-18/h2-8,13-14H,9-12H2,1H3,(H,22,24)
InChIKeyNZQZNLZBGFBWRH-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (CID 3726137) is methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The InChIKey is NZQZNLZBGFBWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-28-20(25)15-3-2-4-17(13-15)22-19(24)14-9-11-23(12-10-14)29(26,27)18-7-5-16(21)6-8-18/h2-8,13-14H,9-12H2,1H3,(H,22,24).
What are the key properties of methyl 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
methyl 3-[[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 3-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 3726137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).