1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

C22H20FNO3S — CID 142751030

IUPAC1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILESCOc1ccc2c(c1)N(Cc1ccccc1)S(=O)(=O)CC2c1ccc(F)cc1
InChIInChI=1S/C22H20FNO3S/c1-27-19-11-12-20-21(17-7-9-18(23)10-8-17)15-28(25,26)24(22(20)13-19)14-16-5-3-2-4-6-16/h2-13,21H,14-15H2,1H3
InChIKeyPHVIOJLHODWGPJ-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.32
Rot. Bonds4

About 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide

1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (PubChem CID 142751030) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.

Molecular Properties

Compound Name1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
PubChem CID142751030
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide
SMILESCOc1ccc2c(c1)N(Cc1ccccc1)S(=O)(=O)CC2c1ccc(F)cc1
InChIInChI=1S/C22H20FNO3S/c1-27-19-11-12-20-21(17-7-9-18(23)10-8-17)15-28(25,26)24(22(20)13-19)14-16-5-3-2-4-6-16/h2-13,21H,14-15H2,1H3
InChIKeyPHVIOJLHODWGPJ-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The IUPAC name of 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide (CID 142751030) is 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide.
What is the SMILES notation for 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The canonical SMILES for 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is COc1ccc2c(c1)N(Cc1ccccc1)S(=O)(=O)CC2c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
The InChIKey is PHVIOJLHODWGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-27-19-11-12-20-21(17-7-9-18(23)10-8-17)15-28(25,26)24(22(20)13-19)14-16-5-3-2-4-6-16/h2-13,21H,14-15H2,1H3.
What are the key properties of 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide?
1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide has a molecular weight of 397.47 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-fluorophenyl)-7-methoxy-3,4-dihydro-2λ6,1-benzothiazine 2,2-dioxide is sourced from PubChem (CID 142751030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).