3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide

C19H15ClF3NO5S — CID 146460282

IUPAC3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C19H15ClF3NO5S/c20-14-4-1-3-12-15(25)10-17(29-18(12)14)13-6-5-11(19(21,22)23)9-16(13)28-7-2-8-30(24,26)27/h1,3-6,9-10H,2,7-8H2,(H2,24,26,27)
InChIKeyBONWHIIUVHDYNQ-UHFFFAOYSA-N
MW461.85 g/mol
LogP4.19
Rot. Bonds6

About 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide

3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide (PubChem CID 146460282) has the molecular formula C19H15ClF3NO5S and a molecular weight of 461.85 g/mol. Its IUPAC name is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide
PubChem CID146460282
Molecular FormulaC19H15ClF3NO5S
Molecular Weight461.85 g/mol
Exact Mass461.03
IUPAC Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C19H15ClF3NO5S/c20-14-4-1-3-12-15(25)10-17(29-18(12)14)13-6-5-11(19(21,22)23)9-16(13)28-7-2-8-30(24,26)27/h1,3-6,9-10H,2,7-8H2,(H2,24,26,27)
InChIKeyBONWHIIUVHDYNQ-UHFFFAOYSA-N
XLogP4.19
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide?
The IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide (CID 146460282) is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide.
What is the SMILES notation for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide?
The canonical SMILES for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide is NS(=O)(=O)CCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide?
The InChIKey is BONWHIIUVHDYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO5S/c20-14-4-1-3-12-15(25)10-17(29-18(12)14)13-6-5-11(19(21,22)23)9-16(13)28-7-2-8-30(24,26)27/h1,3-6,9-10H,2,7-8H2,(H2,24,26,27).
What are the key properties of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide?
3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide has a molecular weight of 461.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propane-1-sulfonamide is sourced from PubChem (CID 146460282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).