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Chemical ID: 7321674

c1cc(cc(c1)F)C=CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc(c3)F

Chemical ID:

7321674

Name [?]:

3-(3-fluorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-prop-2-en-1-one

SMILES [?]:

c1cc(cc(c1)F)C=CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc(c3)F

InChi [?]:

InChI=1/C19H18F2N2O3S/c20-16-4-1-3-15(13-16)7-8-19(24)22-9-11-23(12-10-22)27(25,26)18-6-2-5-17(21)14-18/h1-8,13-14H,9-12H2

InChi Info:

AuxInfo=1/0/N:1,23,2,6,24,22,8,9,13,17,14,16,4,26,3,5,25,21,10,7,27,12,15,11,19,20,18/E:(9,10)(11,12)(25,26)/CRV:27.6/rA:27nCCCCCCFCCCONCCNCCSOOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;d18;s18;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈F₂N₂O₃S
All Atoms:	45
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.29654
Area:	577.598
Solvation:	-5.1434
Coulombic:	-31.8445

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	392.421
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.85
LogP (Chemaxon):	2.88

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value