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Chemical ID: 5698225

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C=Cc3ccc(cc3)Cl

Chemical ID:

5698225

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C=Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C20H21ClN2O3S/c1-16-2-9-19(10-3-16)27(25,26)23-14-12-22(13-15-23)20(24)11-6-17-4-7-18(21)8-5-17/h2-11H,12-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,22,26,20,23,25,4,6,19,13,15,12,16,2,21,24,5,17,27,14,11,18,9,10,8/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(25,26)/CRV:27.6/rA:27nCCCCCCCSOONCCNCCCOCCCCCCCCCl/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;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁ClN₂O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8261
Area:	607.305
Solvation:	-3.35652
Coulombic:	-26.1515

Bond Count [?]

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

Chemical Properties

Molecular Weight:	404.911
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.59
LogP (Chemaxon):	3.58

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