ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C21H33N3O4S — CID 74496693

IUPACethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)C2C(C)NNC2C)C1
InChIInChI=1S/C21H33N3O4S/c1-5-28-20(25)21(13-18-10-7-6-9-15(18)2)11-8-12-24(14-21)29(26,27)19-16(3)22-23-17(19)4/h6-7,9-10,16-17,19,22-23H,5,8,11-14H2,1-4H3
InChIKeyHMCDNUBOENCTHN-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.77
Rot. Bonds6

About ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 74496693) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID74496693
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Nameethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)C2C(C)NNC2C)C1
InChIInChI=1S/C21H33N3O4S/c1-5-28-20(25)21(13-18-10-7-6-9-15(18)2)11-8-12-24(14-21)29(26,27)19-16(3)22-23-17(19)4/h6-7,9-10,16-17,19,22-23H,5,8,11-14H2,1-4H3
InChIKeyHMCDNUBOENCTHN-UHFFFAOYSA-N
XLogP1.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 74496693) is ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2C)CCCN(S(=O)(=O)C2C(C)NNC2C)C1.
What is the InChIKey of ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is HMCDNUBOENCTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-5-28-20(25)21(13-18-10-7-6-9-15(18)2)11-8-12-24(14-21)29(26,27)19-16(3)22-23-17(19)4/h6-7,9-10,16-17,19,22-23H,5,8,11-14H2,1-4H3.
What are the key properties of ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-dimethylpyrazolidin-4-yl)sulfonyl-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 74496693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).