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

C18H24ClN3O4S — CID 72551112

IUPAC4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol
SMILESCOc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-12-17(13(2)21-20-12)27(24,25)22-8-6-18(23,7-9-22)11-14-4-5-15(19)10-16(14)26-3/h4-5,10,23H,6-9,11H2,1-3H3,(H,20,21)
InChIKeyJDTHPTFPMSSAJL-UHFFFAOYSA-N
MW413.93 g/mol
LogP2.45
Rot. Bonds5

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

4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol (PubChem CID 72551112) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol
PubChem CID72551112
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol
SMILESCOc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C18H24ClN3O4S/c1-12-17(13(2)21-20-12)27(24,25)22-8-6-18(23,7-9-22)11-14-4-5-15(19)10-16(14)26-3/h4-5,10,23H,6-9,11H2,1-3H3,(H,20,21)
InChIKeyJDTHPTFPMSSAJL-UHFFFAOYSA-N
XLogP2.45
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]piperidin-4-ol?
The IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol (CID 72551112) is 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol.
What is the SMILES notation for 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol?
The canonical SMILES for 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol is COc1cc(Cl)ccc1CC1(O)CCN(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]piperidin-4-ol?
The InChIKey is JDTHPTFPMSSAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-12-17(13(2)21-20-12)27(24,25)22-8-6-18(23,7-9-22)11-14-4-5-15(19)10-16(14)26-3/h4-5,10,23H,6-9,11H2,1-3H3,(H,20,21).
What are the key properties of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol?
4-[(4-chloro-2-methoxyphenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ol has a molecular weight of 413.93 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]piperidin-4-ol is sourced from PubChem (CID 72551112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).