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Chemical ID: 7311225

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C=Cc3cccc(c3)F

Chemical ID:

7311225

Name [?]:

3-(3-fluorophenyl)-1-[4-(p-tolylsulfonyl)piperazin-1-yl]-prop-2-en-1-one

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C=Cc3cccc(c3)F

InChi [?]:

InChI=1/C20H21FN2O3S/c1-16-5-8-19(9-6-16)27(25,26)23-13-11-22(12-14-23)20(24)10-7-17-3-2-4-18(21)15-17/h2-10,15H,11-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,23,22,24,3,7,20,4,6,19,13,15,12,16,26,2,21,25,5,17,27,14,11,18,9,10,8/E:(5,6)(8,9)(11,12)(13,14)(25,26)/CRV:27.6/rA:27nCCCCCCCSOONCCNCCCOCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁FN₂O₃S
All Atoms:	48
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6577
Area:	595.288
Solvation:	-4.22453
Coulombic:	-29.3418

Bond Count [?]

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

Chemical Properties

Molecular Weight:	388.457
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.13
LogP (Chemaxon):	3.21

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