4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide

C15H17ClFN3O2S — CID 102563572

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESCn1cc(C2CS(=O)(=O)CCN2Cc2c(F)cccc2Cl)cn1
InChIInChI=1S/C15H17ClFN3O2S/c1-19-8-11(7-18-19)15-10-23(21,22)6-5-20(15)9-12-13(16)3-2-4-14(12)17/h2-4,7-8,15H,5-6,9-10H2,1H3
InChIKeyLHPPPAKQDMEJRE-UHFFFAOYSA-N
MW357.84 g/mol
LogP2.18
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide

4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 102563572) has the molecular formula C15H17ClFN3O2S and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID102563572
Molecular FormulaC15H17ClFN3O2S
Molecular Weight357.84 g/mol
Exact Mass357.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESCn1cc(C2CS(=O)(=O)CCN2Cc2c(F)cccc2Cl)cn1
InChIInChI=1S/C15H17ClFN3O2S/c1-19-8-11(7-18-19)15-10-23(21,22)6-5-20(15)9-12-13(16)3-2-4-14(12)17/h2-4,7-8,15H,5-6,9-10H2,1H3
InChIKeyLHPPPAKQDMEJRE-UHFFFAOYSA-N
XLogP2.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide (CID 102563572) is 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide is Cn1cc(C2CS(=O)(=O)CCN2Cc2c(F)cccc2Cl)cn1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is LHPPPAKQDMEJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O2S/c1-19-8-11(7-18-19)15-10-23(21,22)6-5-20(15)9-12-13(16)3-2-4-14(12)17/h2-4,7-8,15H,5-6,9-10H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 357.84 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 102563572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).