4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide

C20H16FN3O5S3 — CID 46280942

IUPAC4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1
InChIInChI=1S/C20H16FN3O5S3/c21-14-3-1-2-13(10-14)12-24-17-8-9-30-20(17)19(25)18(32(24,28)29)11-23-15-4-6-16(7-5-15)31(22,26)27/h1-11,23H,12H2,(H2,22,26,27)/b18-11-
InChIKeyGBPYOLXRWZFUQA-WQRHYEAKSA-N
MW493.56 g/mol
LogP3.02
Rot. Bonds5

About 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide

4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide (PubChem CID 46280942) has the molecular formula C20H16FN3O5S3 and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide
PubChem CID46280942
Molecular FormulaC20H16FN3O5S3
Molecular Weight493.56 g/mol
Exact Mass493.02
IUPAC Name4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1
InChIInChI=1S/C20H16FN3O5S3/c21-14-3-1-2-13(10-14)12-24-17-8-9-30-20(17)19(25)18(32(24,28)29)11-23-15-4-6-16(7-5-15)31(22,26)27/h1-11,23H,12H2,(H2,22,26,27)/b18-11-
InChIKeyGBPYOLXRWZFUQA-WQRHYEAKSA-N
XLogP3.02
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide (CID 46280942) is 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1.
What is the InChIKey of 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide?
The InChIKey is GBPYOLXRWZFUQA-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H16FN3O5S3/c21-14-3-1-2-13(10-14)12-24-17-8-9-30-20(17)19(25)18(32(24,28)29)11-23-15-4-6-16(7-5-15)31(22,26)27/h1-11,23H,12H2,(H2,22,26,27)/b18-11-.
What are the key properties of 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide?
4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide has a molecular weight of 493.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-[1-[(3-fluorophenyl)methyl]-2,2,4-trioxothieno[3,2-c]thiazin-3-ylidene]methyl]amino]benzenesulfonamide is sourced from PubChem (CID 46280942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).