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

C21H22Cl2N2O5S — CID 133189497

IUPACethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Cl
InChIInChI=1S/C21H22Cl2N2O5S/c1-2-30-21(27)18-12-16(7-10-19(18)23)24-20(26)14-4-3-11-25(13-14)31(28,29)17-8-5-15(22)6-9-17/h5-10,12,14H,2-4,11,13H2,1H3,(H,24,26)
InChIKeyWXDNEXUKQLUJGS-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.21
Rot. Bonds6

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

ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 133189497) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID133189497
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Nameethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Cl
InChIInChI=1S/C21H22Cl2N2O5S/c1-2-30-21(27)18-12-16(7-10-19(18)23)24-20(26)14-4-3-11-25(13-14)31(28,29)17-8-5-15(22)6-9-17/h5-10,12,14H,2-4,11,13H2,1H3,(H,24,26)
InChIKeyWXDNEXUKQLUJGS-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 100665355
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
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
ethyl 2-[4-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]phenyl]acetate
CID 100799616
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673036
ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302723
methyl 2-chloro-5-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]benzoate
CID 30797828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 133189497) is ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is WXDNEXUKQLUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-2-30-21(27)18-12-16(7-10-19(18)23)24-20(26)14-4-3-11-25(13-14)31(28,29)17-8-5-15(22)6-9-17/h5-10,12,14H,2-4,11,13H2,1H3,(H,24,26).
What are the key properties of ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 485.39 g/mol, XLogP of 4.21, 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-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 133189497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).