Chemical ID: 6140220

COc1cc(c(cc1OC)Br)S(=O)(=O)N2CCN(CC2)c3ccccc3
Chemical ID:
6140220
Name [?]:
1-(2-bromo-4,5-dimethoxy-phenyl)sulfonyl-4-phenyl-piperazine
SMILES [?]:
COc1cc(c(cc1OC)Br)S(=O)(=O)N2CCN(CC2)c3ccccc3
InChi [?]:
InChI=1/C18H21BrN2O4S/c1-24-16-12-15(19)18(13-17(16)25-2)26(22,23)21-10-8-20(9-11-21)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:10,1,24,23,25,22,26,17,19,16,20,7,4,21,6,8,3,5,11,18,15,13,14,9,2,12/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:26.6/rA:26nCOCCCCCCOCBrSOONCCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s5;d12;d12;s12;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21BrN2O4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:8.25906
Area:560.909
Solvation:-5.76365
Coulombic:-27.2431
Bond Count [?]
All:28
Single:20
Double:8
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:441.34
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.28
LogP (Chemaxon):3.41

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Descriptor Annotations

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