4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C18H24ClN3O3S — CID 86704293

IUPAC4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCOc1cc(Cl)ccc1CC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C18H24ClN3O3S/c1-12-18(13(2)21-20-12)26(23,24)22-8-6-14(7-9-22)10-15-4-5-16(19)11-17(15)25-3/h4-5,11,14H,6-10H2,1-3H3,(H,20,21)
InChIKeyZUYOQHBOAKWQHG-UHFFFAOYSA-N
MW397.93 g/mol
LogP3.33
Rot. Bonds5

About 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86704293) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86704293
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCOc1cc(Cl)ccc1CC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C18H24ClN3O3S/c1-12-18(13(2)21-20-12)26(23,24)22-8-6-14(7-9-22)10-15-4-5-16(19)11-17(15)25-3/h4-5,11,14H,6-10H2,1-3H3,(H,20,21)
InChIKeyZUYOQHBOAKWQHG-UHFFFAOYSA-N
XLogP3.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86704293) is 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is COc1cc(Cl)ccc1CC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.
What is the InChIKey of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is ZUYOQHBOAKWQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-12-18(13(2)21-20-12)26(23,24)22-8-6-14(7-9-22)10-15-4-5-16(19)11-17(15)25-3/h4-5,11,14H,6-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 397.93 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 86704293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).