1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine

C16H21N3O3S — CID 90025029

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C16H21N3O3S/c1-12-16(13(2)18-17-12)23(20,21)19-10-8-15(9-11-19)22-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,17,18)
InChIKeyLXPSEBSWMFIDPK-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.26
Rot. Bonds4

About 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine (PubChem CID 90025029) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine
PubChem CID90025029
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C16H21N3O3S/c1-12-16(13(2)18-17-12)23(20,21)19-10-8-15(9-11-19)22-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,17,18)
InChIKeyLXPSEBSWMFIDPK-UHFFFAOYSA-N
XLogP2.26
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine (CID 90025029) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine?
The InChIKey is LXPSEBSWMFIDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-16(13(2)18-17-12)23(20,21)19-10-8-15(9-11-19)22-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine has a molecular weight of 335.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine is sourced from PubChem (CID 90025029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).