Chemical ID: 7155928

c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)Cc3ccc(c(c3)Cl)Cl)[N+](=O)[O-]
Chemical ID:
7155928
Name [?]:
1-[(3,4-dichlorophenyl)methyl]-4-(3-nitrophenyl)sulfonyl-piperazine
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)Cc3ccc(c(c3)Cl)Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H17Cl2N3O4S/c18-16-5-4-13(10-17(16)19)12-20-6-8-21(9-7-20)27(25,26)15-3-1-2-14(11-15)22(23)24/h1-5,10-11H,6-9,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,19,12,14,11,15,22,4,16,17,3,5,20,21,24,23,13,10,25,26,27,8,9,7/E:(6,7)(8,9)(23,24)(25,26)/CRV:22.5,27.6/rA:27nCCCCCCSOONCCNCCCCCCCCCClClN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s21;s20;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17Cl2N3O4S
All Atoms:44
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:7.24281
Area:619.452
Solvation:-8.2435
Coulombic:-24.351
Bond Count [?]
All:29
Single:20
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:430.306
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.48
LogP (Chemaxon):3.74

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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