3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide

C22H17ClF3NO6S — CID 146460221

IUPAC3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide
SMILESO=C(CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H17ClF3NO6S/c23-16-3-1-2-14-17(28)11-19(33-21(14)16)15-7-4-12(22(24,25)26)10-18(15)32-9-8-20(29)27-34(30,31)13-5-6-13/h1-4,7,10-11,13H,5-6,8-9H2,(H,27,29)
InChIKeyUBYHSXZSAVRTDU-UHFFFAOYSA-N
MW515.89 g/mol
LogP4.51
Rot. Bonds7

About 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide

3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide (PubChem CID 146460221) has the molecular formula C22H17ClF3NO6S and a molecular weight of 515.89 g/mol. Its IUPAC name is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide
PubChem CID146460221
Molecular FormulaC22H17ClF3NO6S
Molecular Weight515.89 g/mol
Exact Mass515.04
IUPAC Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide
SMILESO=C(CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1
InChIInChI=1S/C22H17ClF3NO6S/c23-16-3-1-2-14-17(28)11-19(33-21(14)16)15-7-4-12(22(24,25)26)10-18(15)32-9-8-20(29)27-34(30,31)13-5-6-13/h1-4,7,10-11,13H,5-6,8-9H2,(H,27,29)
InChIKeyUBYHSXZSAVRTDU-UHFFFAOYSA-N
XLogP4.51
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.89
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide?
The IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide (CID 146460221) is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide.
What is the SMILES notation for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide?
The canonical SMILES for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide is O=C(CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1)NS(=O)(=O)C1CC1.
What is the InChIKey of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide?
The InChIKey is UBYHSXZSAVRTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO6S/c23-16-3-1-2-14-17(28)11-19(33-21(14)16)15-7-4-12(22(24,25)26)10-18(15)32-9-8-20(29)27-34(30,31)13-5-6-13/h1-4,7,10-11,13H,5-6,8-9H2,(H,27,29).
What are the key properties of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide?
3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide has a molecular weight of 515.89 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylpropanamide is sourced from PubChem (CID 146460221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).