1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine

C12H17ClF3N3O2S — CID 122430361

IUPAC1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine
SMILESCn1cc(S(=O)(=O)[C@](C)(F)C2CCN(Cl)CC2)c(C(F)F)n1
InChIInChI=1S/C12H17ClF3N3O2S/c1-12(16,8-3-5-19(13)6-4-8)22(20,21)9-7-18(2)17-10(9)11(14)15/h7-8,11H,3-6H2,1-2H3/t12-/m0/s1
InChIKeyJOFWFKCZLXPDTE-LBPRGKRZSA-N
MW359.80 g/mol
LogP2.68
Rot. Bonds4

About 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine

1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine (PubChem CID 122430361) has the molecular formula C12H17ClF3N3O2S and a molecular weight of 359.80 g/mol. Its IUPAC name is 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine.

Molecular Properties

Compound Name1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine
PubChem CID122430361
Molecular FormulaC12H17ClF3N3O2S
Molecular Weight359.80 g/mol
Exact Mass359.07
IUPAC Name1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine
SMILESCn1cc(S(=O)(=O)[C@](C)(F)C2CCN(Cl)CC2)c(C(F)F)n1
InChIInChI=1S/C12H17ClF3N3O2S/c1-12(16,8-3-5-19(13)6-4-8)22(20,21)9-7-18(2)17-10(9)11(14)15/h7-8,11H,3-6H2,1-2H3/t12-/m0/s1
InChIKeyJOFWFKCZLXPDTE-LBPRGKRZSA-N
XLogP2.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine?
The IUPAC name of 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine (CID 122430361) is 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine.
What is the SMILES notation for 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine?
The canonical SMILES for 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine is Cn1cc(S(=O)(=O)[C@](C)(F)C2CCN(Cl)CC2)c(C(F)F)n1.
What is the InChIKey of 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine?
The InChIKey is JOFWFKCZLXPDTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17ClF3N3O2S/c1-12(16,8-3-5-19(13)6-4-8)22(20,21)9-7-18(2)17-10(9)11(14)15/h7-8,11H,3-6H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine?
1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine has a molecular weight of 359.80 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1S)-1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-1-fluoroethyl]piperidine is sourced from PubChem (CID 122430361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).