ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate

C17H23ClN2O5S — CID 46418772

IUPACethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1
InChIInChI=1S/C17H23ClN2O5S/c1-4-25-17(22)13-6-5-9-20(11-13)16(21)12-7-8-14(18)15(10-12)26(23,24)19(2)3/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyRLRVQAVAENIICW-UHFFFAOYSA-N
MW402.90 g/mol
LogP2.01
Rot. Bonds5

About ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate

ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate (PubChem CID 46418772) has the molecular formula C17H23ClN2O5S and a molecular weight of 402.90 g/mol. Its IUPAC name is ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate
PubChem CID46418772
Molecular FormulaC17H23ClN2O5S
Molecular Weight402.90 g/mol
Exact Mass402.10
IUPAC Nameethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1
InChIInChI=1S/C17H23ClN2O5S/c1-4-25-17(22)13-6-5-9-20(11-13)16(21)12-7-8-14(18)15(10-12)26(23,24)19(2)3/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyRLRVQAVAENIICW-UHFFFAOYSA-N
XLogP2.01
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
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CID 46684274
ethyl (3R)-1-[4-chloro-3-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
CID 29206229
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(3-chlorosulfonylbenzoyl)piperidine-3-carboxylate
CID 110823502
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 52510977

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate (CID 46418772) is ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1.
What is the InChIKey of ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate?
The InChIKey is RLRVQAVAENIICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O5S/c1-4-25-17(22)13-6-5-9-20(11-13)16(21)12-7-8-14(18)15(10-12)26(23,24)19(2)3/h7-8,10,13H,4-6,9,11H2,1-3H3.
What are the key properties of ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate has a molecular weight of 402.90 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-chloro-3-(dimethylsulfamoyl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 46418772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).