ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate

C22H31N3O4S — CID 25477508

IUPACethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2c(C)nn(C)c2C)C1
InChIInChI=1S/C22H31N3O4S/c1-6-29-21(26)22(14-19-11-8-7-10-16(19)2)12-9-13-25(15-22)30(27,28)20-17(3)23-24(5)18(20)4/h7-8,10-11H,6,9,12-15H2,1-5H3/t22-/m0/s1
InChIKeyIPUVOODPGZNGSJ-QFIPXVFZSA-N
MW433.57 g/mol
LogP2.92
Rot. Bonds6

About ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate

ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 25477508) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate
PubChem CID25477508
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Nameethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2c(C)nn(C)c2C)C1
InChIInChI=1S/C22H31N3O4S/c1-6-29-21(26)22(14-19-11-8-7-10-16(19)2)12-9-13-25(15-22)30(27,28)20-17(3)23-24(5)18(20)4/h7-8,10-11H,6,9,12-15H2,1-5H3/t22-/m0/s1
InChIKeyIPUVOODPGZNGSJ-QFIPXVFZSA-N
XLogP2.92
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate (CID 25477508) is ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2c(C)nn(C)c2C)C1.
What is the InChIKey of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is IPUVOODPGZNGSJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-6-29-21(26)22(14-19-11-8-7-10-16(19)2)12-9-13-25(15-22)30(27,28)20-17(3)23-24(5)18(20)4/h7-8,10-11H,6,9,12-15H2,1-5H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate?
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 433.57 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 25477508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).