ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate

C17H23ClN2O5S — CID 132661881

IUPACethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)CC)C2)cc1Cl
InChIInChI=1S/C17H23ClN2O5S/c1-3-25-17(22)14-8-7-13(10-15(14)18)19-16(21)12-6-5-9-20(11-12)26(23,24)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,19,21)
InChIKeyDTFHZXJFUPATSW-UHFFFAOYSA-N
MW402.90 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate

ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate (PubChem CID 132661881) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
PubChem CID132661881
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Nameethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)CC)C2)cc1Cl
InChIInChI=1S/C17H23ClN2O5S/c1-3-25-17(22)14-8-7-13(10-15(14)18)19-16(21)12-6-5-9-20(11-12)26(23,24)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,19,21)
InChIKeyDTFHZXJFUPATSW-UHFFFAOYSA-N
XLogP2.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 100665355
ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 133189497
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
ethyl 2-chloro-4-[[(3S)-1-[(2-chlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025808
(3R)-N-(3-chloro-4-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 51941069
ethyl 2-chloro-4-[[(3R)-1-[(4-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 94025825
ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 28566732
ethyl 2-chloro-4-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 28575511
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate (CID 132661881) is ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)CC)C2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate?
The InChIKey is DTFHZXJFUPATSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-3-25-17(22)14-8-7-13(10-15(14)18)19-16(21)12-6-5-9-20(11-12)26(23,24)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate?
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate has a molecular weight of 402.90 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 132661881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).