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Chemical ID: 7312203

Cc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)C(=O)C=Cc3cccc(c3)F

Chemical ID:

7312203

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)C(=O)C=Cc3cccc(c3)F

InChi [?]:

InChI=1/C21H23FN2O3S/c1-16-6-8-20(14-17(16)2)28(26,27)24-12-10-23(11-13-24)21(25)9-7-18-4-3-5-19(22)15-18/h3-9,14-15H,10-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,24,23,25,3,21,4,20,14,16,13,17,6,27,2,7,22,26,5,18,28,15,12,19,10,11,9/E:(10,11)(12,13)(26,27)/CRV:28.6/rA:28nCCCCCCCCSOONCCNCCCOCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃FN₂O₃S
All Atoms:	51
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.1639
Area:	615.189
Solvation:	-4.21583
Coulombic:	-29.1345

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	402.483
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.57
LogP (Chemaxon):	3.67

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

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Chemical Mix	Source	External ID	Descriptor	Value