Chemical ID: 4075642

c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)I
Chemical ID:
4075642
Name [?]:
1-benzyl-4-(4-iodophenyl)sulfonyl-piperazine
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)I
InChi [?]:
InChI=1/C17H19IN2O2S/c18-16-6-8-17(9-7-16)23(21,22)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,19,21,18,22,9,13,10,12,7,4,20,17,23,8,11,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:23.6/rA:23nCCCCCCCNCCNCCSOOCCCCCCI/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;d14;s14;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H19IN2O2S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:11.1094
Area:548.699
Solvation:-2.60809
Coulombic:-14.3964
Bond Count [?]
All:25
Single:17
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:442.316
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.53
LogP (Chemaxon):3.74

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Experimental Annotations

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Descriptor Annotations

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