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

C15H17ClFN3O2S — CID 99799938

IUPAC(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESCn1cc([C@H]2CS(=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/t15-/m1/s1
InChIKeyLHPPPAKQDMEJRE-OAHLLOKOSA-N
MW357.84 g/mol
LogP2.18
Rot. Bonds3

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

(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 99799938) has the molecular formula C15H17ClFN3O2S and a molecular weight of 357.84 g/mol. Its IUPAC name is (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID99799938
Molecular FormulaC15H17ClFN3O2S
Molecular Weight357.84 g/mol
Exact Mass357.07
IUPAC Name(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESCn1cc([C@H]2CS(=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/t15-/m1/s1
InChIKeyLHPPPAKQDMEJRE-OAHLLOKOSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide (CID 99799938) is (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide is Cn1cc([C@H]2CS(=O)(=O)CCN2Cc2c(F)cccc2Cl)cn1.
What is the InChIKey of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is LHPPPAKQDMEJRE-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide?
(3S)-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 (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 99799938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).