(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide

C24H28FNO3S — CID 118222981

IUPAC(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(CC2=CCOCC2)cc1F
InChIInChI=1S/C24H28FNO3S/c1-17-23(30(27,28)24(16-26-17)20-5-3-2-4-6-20)15-21-8-7-19(14-22(21)25)13-18-9-11-29-12-10-18/h2-9,14,17,23-24,26H,10-13,15-16H2,1H3/t17-,23?,24-/m0/s1
InChIKeyJCZPQWCMDGUXFS-LZCUNHEZSA-N
MW429.56 g/mol
LogP3.77
Rot. Bonds5

About (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide

(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide (PubChem CID 118222981) has the molecular formula C24H28FNO3S and a molecular weight of 429.56 g/mol. Its IUPAC name is (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide
PubChem CID118222981
Molecular FormulaC24H28FNO3S
Molecular Weight429.56 g/mol
Exact Mass429.18
IUPAC Name(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(CC2=CCOCC2)cc1F
InChIInChI=1S/C24H28FNO3S/c1-17-23(30(27,28)24(16-26-17)20-5-3-2-4-6-20)15-21-8-7-19(14-22(21)25)13-18-9-11-29-12-10-18/h2-9,14,17,23-24,26H,10-13,15-16H2,1H3/t17-,23?,24-/m0/s1
InChIKeyJCZPQWCMDGUXFS-LZCUNHEZSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide (CID 118222981) is (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(CC2=CCOCC2)cc1F.
What is the InChIKey of (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is JCZPQWCMDGUXFS-LZCUNHEZSA-N. The full InChI is InChI=1S/C24H28FNO3S/c1-17-23(30(27,28)24(16-26-17)20-5-3-2-4-6-20)15-21-8-7-19(14-22(21)25)13-18-9-11-29-12-10-18/h2-9,14,17,23-24,26H,10-13,15-16H2,1H3/t17-,23?,24-/m0/s1.
What are the key properties of (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide?
(3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 429.56 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[4-(3,6-dihydro-2H-pyran-4-ylmethyl)-2-fluorophenyl]methyl]-3-methyl-6-phenyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 118222981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).