ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

C22H25ClN2O5S — CID 100665355

IUPACethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1Cl
InChIInChI=1S/C22H25ClN2O5S/c1-3-30-22(27)19-13-17(8-11-20(19)23)24-21(26)16-5-4-12-25(14-16)31(28,29)18-9-6-15(2)7-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyYGMPJAXSLDXOIS-INIZCTEOSA-N
MW464.97 g/mol
LogP3.86
Rot. Bonds6

About ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 100665355) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID100665355
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Nameethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1Cl
InChIInChI=1S/C22H25ClN2O5S/c1-3-30-22(27)19-13-17(8-11-20(19)23)24-21(26)16-5-4-12-25(14-16)31(28,29)18-9-6-15(2)7-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyYGMPJAXSLDXOIS-INIZCTEOSA-N
XLogP3.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 133189497
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 38238190
N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854
ethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 16862934
1-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 16863432
ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302723
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
methyl 2-chloro-5-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]benzoate
CID 30797828
(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078458

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 100665355) is ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is YGMPJAXSLDXOIS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-3-30-22(27)19-13-17(8-11-20(19)23)24-21(26)16-5-4-12-25(14-16)31(28,29)18-9-6-15(2)7-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 464.97 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 100665355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).