2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide

C21H20ClF3N2O5S — CID 150660764

IUPAC2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H20ClF3N2O5S/c22-16-4-1-3-14-17(28)12-19(32-20(14)16)15-6-5-13(21(23,24)25)11-18(15)31-9-2-7-27-8-10-33(26,29)30/h1,3-6,11-12,27H,2,7-10H2,(H2,26,29,30)
InChIKeyJDVLUCBRAUTQNC-UHFFFAOYSA-N
MW504.91 g/mol
LogP3.78
Rot. Bonds9

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

2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide (PubChem CID 150660764) has the molecular formula C21H20ClF3N2O5S and a molecular weight of 504.91 g/mol. Its IUPAC name is 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide
PubChem CID150660764
Molecular FormulaC21H20ClF3N2O5S
Molecular Weight504.91 g/mol
Exact Mass504.07
IUPAC Name2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C21H20ClF3N2O5S/c22-16-4-1-3-14-17(28)12-19(32-20(14)16)15-6-5-13(21(23,24)25)11-18(15)31-9-2-7-27-8-10-33(26,29)30/h1,3-6,11-12,27H,2,7-10H2,(H2,26,29,30)
InChIKeyJDVLUCBRAUTQNC-UHFFFAOYSA-N
XLogP3.78
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
CID 165015800
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate
CID 146460337
2-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethoxy]-N-cyclopropylsulfonylacetamide
CID 146460243
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide
CID 154928263
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid
CID 146460295
2-[4-bromo-2-[3-(oxan-4-ylamino)propoxy]phenyl]-8-chlorochromen-4-one
CID 175908638
4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
CID 146460158
1-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-methylphenoxy]propyl]-3-(4-methylphenyl)sulfonylurea
CID 154928270
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide?
The IUPAC name of 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide (CID 150660764) is 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide.
What is the SMILES notation for 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide?
The canonical SMILES for 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide is NS(=O)(=O)CCNCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide?
The InChIKey is JDVLUCBRAUTQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5S/c22-16-4-1-3-14-17(28)12-19(32-20(14)16)15-6-5-13(21(23,24)25)11-18(15)31-9-2-7-27-8-10-33(26,29)30/h1,3-6,11-12,27H,2,7-10H2,(H2,26,29,30).
What are the key properties of 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide?
2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide has a molecular weight of 504.91 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide is sourced from PubChem (CID 150660764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).