ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7312174

c1ccc(c(c1)C=CC(=O)N2CCN(CC2)S(=O)(=O)c3ccccc3F)Cl

Chemical ID:

7312174

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)C=CC(=O)N2CCN(CC2)S(=O)(=O)c3ccccc3F)Cl

InChi [?]:

InChI=1/C19H18ClFN2O3S/c20-16-6-2-1-5-15(16)9-10-19(24)22-11-13-23(14-12-22)27(25,26)18-8-4-3-7-17(18)21/h1-10H,11-14H2

InChi Info:

AuxInfo=1/0/N:1,2,23,22,6,3,24,21,7,8,12,16,13,15,5,4,25,20,9,27,26,11,14,10,18,19,17/E:(11,12)(13,14)(25,26)/CRV:27.6/rA:27nCCCCCCCCCONCCNCCSOOCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;d17;s17;s20;d21;s22;d23;d20s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈ClFN₂O₃S
All Atoms:	45
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.542
Area:	590.786
Solvation:	-4.22769
Coulombic:	-29.7609

Bond Count [?]

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

Chemical Properties

Molecular Weight:	408.875
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.31
LogP (Chemaxon):	3.26

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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