methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

C21H23ClN2O5S — CID 38238190

IUPACmethyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClN2O5S/c1-14-3-6-17(7-4-14)30(27,28)24-11-9-15(10-12-24)20(25)23-16-5-8-19(22)18(13-16)21(26)29-2/h3-8,13,15H,9-12H2,1-2H3,(H,23,25)
InChIKeyPPPLUDQVWCRTDA-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.47
Rot. Bonds5

About methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate

methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (PubChem CID 38238190) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
PubChem CID38238190
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC Namemethyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClN2O5S/c1-14-3-6-17(7-4-14)30(27,28)24-11-9-15(10-12-24)20(25)23-16-5-8-19(22)18(13-16)21(26)29-2/h3-8,13,15H,9-12H2,1-2H3,(H,23,25)
InChIKeyPPPLUDQVWCRTDA-UHFFFAOYSA-N
XLogP3.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24638766
ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 100665355
N-(3,4-difluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24639594
dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 55341691
N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2672974
methyl 5-[(1-acetylpiperidine-4-carbonyl)amino]-2-chlorobenzoate
CID 34160565
methyl 2-chloro-5-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]benzoate
CID 30797828
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075521
N-(4-anilinophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46652612
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 38238302
methyl 2-chloro-5-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 55762114

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate (CID 38238190) is methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The InChIKey is PPPLUDQVWCRTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-14-3-6-17(7-4-14)30(27,28)24-11-9-15(10-12-24)20(25)23-16-5-8-19(22)18(13-16)21(26)29-2/h3-8,13,15H,9-12H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate has a molecular weight of 450.94 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 38238190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).