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

C17H22ClN3O4S — CID 72550888

IUPAC4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCOc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C17H22ClN3O4S/c1-11-17(12(2)20-19-11)26(22,23)21-8-6-14(7-9-21)25-15-5-4-13(18)10-16(15)24-3/h4-5,10,14H,6-9H2,1-3H3,(H,19,20)
InChIKeyYBHHRLALVLWHFL-UHFFFAOYSA-N
MW399.90 g/mol
LogP2.92
Rot. Bonds5

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

4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 72550888) has the molecular formula C17H22ClN3O4S and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID72550888
Molecular FormulaC17H22ClN3O4S
Molecular Weight399.90 g/mol
Exact Mass399.10
IUPAC Name4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCOc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C17H22ClN3O4S/c1-11-17(12(2)20-19-11)26(22,23)21-8-6-14(7-9-21)25-15-5-4-13(18)10-16(15)24-3/h4-5,10,14H,6-9H2,1-3H3,(H,19,20)
InChIKeyYBHHRLALVLWHFL-UHFFFAOYSA-N
XLogP2.92
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 72550888) is 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is COc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.
What is the InChIKey of 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is YBHHRLALVLWHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4S/c1-11-17(12(2)20-19-11)26(22,23)21-8-6-14(7-9-21)25-15-5-4-13(18)10-16(15)24-3/h4-5,10,14H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 399.90 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 72550888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).