4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide

C17H17FN2O5S2 — CID 42912416

IUPAC4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C17H17FN2O5S2/c1-2-25-13-4-6-14(7-5-13)27(23,24)20-19-16-9-10-26(21,22)17-8-3-12(18)11-15(16)17/h3-8,11,20H,2,9-10H2,1H3/b19-16+
InChIKeyAIOGLQGMWXKIAI-KNTRCKAVSA-N
MW412.46 g/mol
LogP2.08
Rot. Bonds5

About 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide

4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide (PubChem CID 42912416) has the molecular formula C17H17FN2O5S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide
PubChem CID42912416
Molecular FormulaC17H17FN2O5S2
Molecular Weight412.46 g/mol
Exact Mass412.06
IUPAC Name4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C17H17FN2O5S2/c1-2-25-13-4-6-14(7-5-13)27(23,24)20-19-16-9-10-26(21,22)17-8-3-12(18)11-15(16)17/h3-8,11,20H,2,9-10H2,1H3/b19-16+
InChIKeyAIOGLQGMWXKIAI-KNTRCKAVSA-N
XLogP2.08
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide (CID 42912416) is 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)cc1.
What is the InChIKey of 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide?
The InChIKey is AIOGLQGMWXKIAI-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H17FN2O5S2/c1-2-25-13-4-6-14(7-5-13)27(23,24)20-19-16-9-10-26(21,22)17-8-3-12(18)11-15(16)17/h3-8,11,20H,2,9-10H2,1H3/b19-16+.
What are the key properties of 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide?
4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide has a molecular weight of 412.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]benzenesulfonamide is sourced from PubChem (CID 42912416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).