N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide

C24H27FN2O3S — CID 3244494

IUPACN-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide
SMILESO=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O
InChIInChI=1S/C24H27FN2O3S/c25-19-11-8-17(9-12-19)15-27-21-14-18(10-13-22(21)31(30)16-23(27)28)24(29)26-20-6-4-2-1-3-5-7-20/h8-14,20H,1-7,15-16H2,(H,26,29)
InChIKeyLOWYQMZZIDFCFD-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.32
Rot. Bonds4

About N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide

N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide (PubChem CID 3244494) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide
PubChem CID3244494
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC NameN-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide
SMILESO=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O
InChIInChI=1S/C24H27FN2O3S/c25-19-11-8-17(9-12-19)15-27-21-14-18(10-13-22(21)31(30)16-23(27)28)24(29)26-20-6-4-2-1-3-5-7-20/h8-14,20H,1-7,15-16H2,(H,26,29)
InChIKeyLOWYQMZZIDFCFD-UHFFFAOYSA-N
XLogP4.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide?
The IUPAC name of N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide (CID 3244494) is N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide is O=C(NC1CCCCCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O.
What is the InChIKey of N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide?
The InChIKey is LOWYQMZZIDFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c25-19-11-8-17(9-12-19)15-27-21-14-18(10-13-22(21)31(30)16-23(27)28)24(29)26-20-6-4-2-1-3-5-7-20/h8-14,20H,1-7,15-16H2,(H,26,29).
What are the key properties of N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide?
N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1lambda4,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).