(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide

C20H16ClF3N2O4S — CID 24515923

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C20H16ClF3N2O4S/c21-15-2-7-18-14(10-15)9-13(11-30-18)1-8-19(27)26-16-3-5-17(6-4-16)31(28,29)25-12-20(22,23)24/h1-10,25H,11-12H2,(H,26,27)/b8-1+
InChIKeyXPCYOOHXNWBFBK-UNXLUWIOSA-N
MW472.87 g/mol
LogP4.15
Rot. Bonds6

About (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 24515923) has the molecular formula C20H16ClF3N2O4S and a molecular weight of 472.87 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID24515923
Molecular FormulaC20H16ClF3N2O4S
Molecular Weight472.87 g/mol
Exact Mass472.05
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C20H16ClF3N2O4S/c21-15-2-7-18-14(10-15)9-13(11-30-18)1-8-19(27)26-16-3-5-17(6-4-16)31(28,29)25-12-20(22,23)24/h1-10,25H,11-12H2,(H,26,27)/b8-1+
InChIKeyXPCYOOHXNWBFBK-UNXLUWIOSA-N
XLogP4.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719417
(E)-N-(3-chlorophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465060
3-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 26787994
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212
N-[4-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 55782149
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 55795367
(E)-3-thiophen-2-yl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide
CID 9474835
(E)-N-(4-acetamidophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465096
3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471268
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24516163
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide (CID 24515923) is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is XPCYOOHXNWBFBK-UNXLUWIOSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4S/c21-15-2-7-18-14(10-15)9-13(11-30-18)1-8-19(27)26-16-3-5-17(6-4-16)31(28,29)25-12-20(22,23)24/h1-10,25H,11-12H2,(H,26,27)/b8-1+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 472.87 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 24515923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).