4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol

C19H26ClN3O4S — CID 72551111

IUPAC4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol
SMILESCOc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H26ClN3O4S/c1-13-18(14(2)22(3)21-13)28(25,26)23-9-7-19(24,8-10-23)12-15-5-6-16(20)11-17(15)27-4/h5-6,11,24H,7-10,12H2,1-4H3
InChIKeyWDYRJTUJRWNENR-UHFFFAOYSA-N
MW427.95 g/mol
LogP2.46
Rot. Bonds5

About 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol

4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol (PubChem CID 72551111) has the molecular formula C19H26ClN3O4S and a molecular weight of 427.95 g/mol. Its IUPAC name is 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol
PubChem CID72551111
Molecular FormulaC19H26ClN3O4S
Molecular Weight427.95 g/mol
Exact Mass427.13
IUPAC Name4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol
SMILESCOc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C19H26ClN3O4S/c1-13-18(14(2)22(3)21-13)28(25,26)23-9-7-19(24,8-10-23)12-15-5-6-16(20)11-17(15)27-4/h5-6,11,24H,7-10,12H2,1-4H3
InChIKeyWDYRJTUJRWNENR-UHFFFAOYSA-N
XLogP2.46
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol?
The IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol (CID 72551111) is 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol.
What is the SMILES notation for 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol?
The canonical SMILES for 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol is COc1cc(Cl)ccc1CC1(O)CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1.
What is the InChIKey of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol?
The InChIKey is WDYRJTUJRWNENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4S/c1-13-18(14(2)22(3)21-13)28(25,26)23-9-7-19(24,8-10-23)12-15-5-6-16(20)11-17(15)27-4/h5-6,11,24H,7-10,12H2,1-4H3.
What are the key properties of 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol?
4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol has a molecular weight of 427.95 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ol is sourced from PubChem (CID 72551111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).