3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide

C24H19ClF3NO6S — CID 146460225

IUPAC3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)C1CC(Oc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C24H19ClF3NO6S/c25-18-3-1-2-16-19(30)11-21(35-22(16)18)17-7-4-13(24(26,27)28)10-20(17)34-14-8-12(9-14)23(31)29-36(32,33)15-5-6-15/h1-4,7,10-12,14-15H,5-6,8-9H2,(H,29,31)
InChIKeyQHJVMHZOKDNTKF-UHFFFAOYSA-N
MW541.93 g/mol
LogP4.90
Rot. Bonds6

About 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide

3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide (PubChem CID 146460225) has the molecular formula C24H19ClF3NO6S and a molecular weight of 541.93 g/mol. Its IUPAC name is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide
PubChem CID146460225
Molecular FormulaC24H19ClF3NO6S
Molecular Weight541.93 g/mol
Exact Mass541.06
IUPAC Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide
SMILESO=C(NS(=O)(=O)C1CC1)C1CC(Oc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1
InChIInChI=1S/C24H19ClF3NO6S/c25-18-3-1-2-16-19(30)11-21(35-22(16)18)17-7-4-13(24(26,27)28)10-20(17)34-14-8-12(9-14)23(31)29-36(32,33)15-5-6-15/h1-4,7,10-12,14-15H,5-6,8-9H2,(H,29,31)
InChIKeyQHJVMHZOKDNTKF-UHFFFAOYSA-N
XLogP4.90
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.93
LogP ≤ 54.90
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-cyclopropylsulfonylcyclobutane-1-carboxamide?
The IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide (CID 146460225) is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide?
The canonical SMILES for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide is O=C(NS(=O)(=O)C1CC1)C1CC(Oc2cc(C(F)(F)F)ccc2-c2cc(=O)c3cccc(Cl)c3o2)C1.
What is the InChIKey of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide?
The InChIKey is QHJVMHZOKDNTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO6S/c25-18-3-1-2-16-19(30)11-21(35-22(16)18)17-7-4-13(24(26,27)28)10-20(17)34-14-8-12(9-14)23(31)29-36(32,33)15-5-6-15/h1-4,7,10-12,14-15H,5-6,8-9H2,(H,29,31).
What are the key properties of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide?
3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-N-cyclopropylsulfonylcyclobutane-1-carboxamide has a molecular weight of 541.93 g/mol, XLogP of 4.90, 6 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-cyclopropylsulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 146460225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).