[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C18H24ClN3O3S2 — CID 24603328

IUPAC[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl
InChIInChI=1S/C18H24ClN3O3S2/c1-13-4-5-15(12-16(13)19)20-18-22(8-3-11-26-18)17(23)14-6-9-21(10-7-14)27(2,24)25/h4-5,12,14H,3,6-11H2,1-2H3/b20-18-
InChIKeyPPQLYIBULBBMAH-ZZEZOPTASA-N
MW430.00 g/mol
LogP3.27
Rot. Bonds3

About [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 24603328) has the molecular formula C18H24ClN3O3S2 and a molecular weight of 430.00 g/mol. Its IUPAC name is [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID24603328
Molecular FormulaC18H24ClN3O3S2
Molecular Weight430.00 g/mol
Exact Mass429.09
IUPAC Name[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCc1ccc(/N=C2\SCCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl
InChIInChI=1S/C18H24ClN3O3S2/c1-13-4-5-15(12-16(13)19)20-18-22(8-3-11-26-18)17(23)14-6-9-21(10-7-14)27(2,24)25/h4-5,12,14H,3,6-11H2,1-2H3/b20-18-
InChIKeyPPQLYIBULBBMAH-ZZEZOPTASA-N
XLogP3.27
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 24603328) is [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is Cc1ccc(/N=C2\SCCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is PPQLYIBULBBMAH-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H24ClN3O3S2/c1-13-4-5-15(12-16(13)19)20-18-22(8-3-11-26-18)17(23)14-6-9-21(10-7-14)27(2,24)25/h4-5,12,14H,3,6-11H2,1-2H3/b20-18-.
What are the key properties of [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 430.00 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 24603328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).