ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate

C22H23Cl3N2O5S — CID 99644749

IUPACethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O5S/c1-2-32-22(29)14-8-9-20(19(25)11-14)26-21(28)15-5-4-10-27(12-15)33(30,31)13-16-17(23)6-3-7-18(16)24/h3,6-9,11,15H,2,4-5,10,12-13H2,1H3,(H,26,28)/t15-/m1/s1
InChIKeyPMPOVNYBQAWHJT-OAHLLOKOSA-N
MW533.86 g/mol
LogP5.00
Rot. Bonds7

About ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate

ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 99644749) has the molecular formula C22H23Cl3N2O5S and a molecular weight of 533.86 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
PubChem CID99644749
Molecular FormulaC22H23Cl3N2O5S
Molecular Weight533.86 g/mol
Exact Mass532.04
IUPAC Nameethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O5S/c1-2-32-22(29)14-8-9-20(19(25)11-14)26-21(28)15-5-4-10-27(12-15)33(30,31)13-16-17(23)6-3-7-18(16)24/h3,6-9,11,15H,2,4-5,10,12-13H2,1H3,(H,26,28)/t15-/m1/s1
InChIKeyPMPOVNYBQAWHJT-OAHLLOKOSA-N
XLogP5.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-chloro-4-[[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]amino]benzoate
CID 94027087
ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 99953553
(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94013191
ethyl 4-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-3-methylbenzoate
CID 92671950
(3R)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 99667016
ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate
CID 133168230
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 43904662
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 99667195
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100504416
(3S)-1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]piperidine-3-carboxamide
CID 98054801
N-(3-chloro-2-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 55647082

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate (CID 99644749) is ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is PMPOVNYBQAWHJT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23Cl3N2O5S/c1-2-32-22(29)14-8-9-20(19(25)11-14)26-21(28)15-5-4-10-27(12-15)33(30,31)13-16-17(23)6-3-7-18(16)24/h3,6-9,11,15H,2,4-5,10,12-13H2,1H3,(H,26,28)/t15-/m1/s1.
What are the key properties of ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate?
ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 533.86 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 99644749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).