ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C21H29N3O4S — CID 26326053

IUPACethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C21H29N3O4S/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/h6-7,9-10H,5,8,11-14H2,1-4H3,(H,22,23)/t21-/m1/s1
InChIKeyNIHKPZHODUTXTK-OAQYLSRUSA-N
MW419.55 g/mol
LogP2.91
Rot. Bonds6

About ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 26326053) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID26326053
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C21H29N3O4S/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/h6-7,9-10H,5,8,11-14H2,1-4H3,(H,22,23)/t21-/m1/s1
InChIKeyNIHKPZHODUTXTK-OAQYLSRUSA-N
XLogP2.91
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 26326053) is ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1.
What is the InChIKey of ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is NIHKPZHODUTXTK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N3O4S/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/h6-7,9-10H,5,8,11-14H2,1-4H3,(H,22,23)/t21-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 26326053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).