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

C23H26Cl2N2O5S — CID 99953553

IUPACethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(C)c1
InChIInChI=1S/C23H26Cl2N2O5S/c1-3-32-23(29)17-7-8-21(15(2)13-17)26-22(28)16-9-11-27(12-10-16)33(30,31)14-18-19(24)5-4-6-20(18)25/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,26,28)
InChIKeyGXCVZSVJIRYZPW-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.66
Rot. Bonds7

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

ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate (PubChem CID 99953553) has the molecular formula C23H26Cl2N2O5S and a molecular weight of 513.44 g/mol. Its IUPAC name is ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
PubChem CID99953553
Molecular FormulaC23H26Cl2N2O5S
Molecular Weight513.44 g/mol
Exact Mass512.09
IUPAC Nameethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(C)c1
InChIInChI=1S/C23H26Cl2N2O5S/c1-3-32-23(29)17-7-8-21(15(2)13-17)26-22(28)16-9-11-27(12-10-16)33(30,31)14-18-19(24)5-4-6-20(18)25/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,26,28)
InChIKeyGXCVZSVJIRYZPW-UHFFFAOYSA-N
XLogP4.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
CID 99953680
ethyl 3-methyl-4-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 46778765
ethyl 3-chloro-4-[[(3R)-1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 99644749
ethyl 4-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbenzoate
CID 100655496
ethyl 3-[[1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 92683990
ethyl 4-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-3-methylbenzoate
CID 46774567
N-(4-chloro-2-methylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027098
ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43910213
N-(2,4-dimethylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027084
ethyl 4-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-3-methylbenzoate
CID 92671950
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 92642670
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate (CID 99953553) is ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(C)c1.
What is the InChIKey of ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
The InChIKey is GXCVZSVJIRYZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O5S/c1-3-32-23(29)17-7-8-21(15(2)13-17)26-22(28)16-9-11-27(12-10-16)33(30,31)14-18-19(24)5-4-6-20(18)25/h4-8,13,16H,3,9-12,14H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate?
ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate has a molecular weight of 513.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 99953553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).