4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide

C21H14FNO3S2 — CID 18325029

IUPAC4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2F)cc1
InChIInChI=1S/C21H14FNO3S2/c22-17-7-3-1-5-15(17)19-20(13-9-11-14(12-10-13)28(23,24)25)26-18-8-4-2-6-16(18)21(19)27/h1-12H,(H2,23,24,25)
InChIKeyIKIDRYVEWYYBFE-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.28
Rot. Bonds3

About 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide

4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide (PubChem CID 18325029) has the molecular formula C21H14FNO3S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide
PubChem CID18325029
Molecular FormulaC21H14FNO3S2
Molecular Weight411.48 g/mol
Exact Mass411.04
IUPAC Name4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2F)cc1
InChIInChI=1S/C21H14FNO3S2/c22-17-7-3-1-5-15(17)19-20(13-9-11-14(12-10-13)28(23,24)25)26-18-8-4-2-6-16(18)21(19)27/h1-12H,(H2,23,24,25)
InChIKeyIKIDRYVEWYYBFE-UHFFFAOYSA-N
XLogP5.28
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide (CID 18325029) is 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccccc2F)cc1.
What is the InChIKey of 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide?
The InChIKey is IKIDRYVEWYYBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO3S2/c22-17-7-3-1-5-15(17)19-20(13-9-11-14(12-10-13)28(23,24)25)26-18-8-4-2-6-16(18)21(19)27/h1-12H,(H2,23,24,25).
What are the key properties of 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide?
4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide has a molecular weight of 411.48 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-4-sulfanylidenechromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 18325029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).