ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

C20H29N3O5S — CID 2955887

IUPACethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C20H29N3O5S/c1-3-28-20(25)22-13-11-21(12-14-22)19(24)17-5-4-10-23(15-17)29(26,27)18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3
InChIKeyWTOXSXASPBVSBJ-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.70
Rot. Bonds4

About ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 2955887) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID2955887
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nameethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C20H29N3O5S/c1-3-28-20(25)22-13-11-21(12-14-22)19(24)17-5-4-10-23(15-17)29(26,27)18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3
InChIKeyWTOXSXASPBVSBJ-UHFFFAOYSA-N
XLogP1.70
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
Ethyl 4-(3-{4-[(isobutylamino)sulfonyl]phenyl}propanoyl)-1-piperazinecarboxylate
CID 2950527
ethyl 1-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 5845050
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
Ethyl 4-[3-(4-{[(2-phenylethyl)amino]sulfonyl}phenyl)propanoyl]-1-piperazinecarboxylate
CID 2957807
N,N-diethyl-4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 92463235
tert-butyl 4-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 162365322
N,N-diethyl-4-[(3R)-3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365390
N,N-diethyl-4-[(3R)-3-(4-methoxypiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 162365511
Ethyl 4-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 720863
[1-(Phenylsulfonyl)piperidin-3-yl](piperidin-1-yl)methanone
CID 2931939
4-[4-(Toluene-4-sulfonyl)-piperazin-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 2901541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 2955887) is ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is WTOXSXASPBVSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-3-28-20(25)22-13-11-21(12-14-22)19(24)17-5-4-10-23(15-17)29(26,27)18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2955887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).