Chemical ID: 6785807

c1cc[nH+]c(c1)N2CCN(CC2)S(=O)(=O)c3cc(cnc3N)Br
Chemical ID:
6785807
Name [?]:
5-bromo-3-[4-(1H-pyridin-2-yl)piperazin-1-yl]sulfonyl-pyridin-2-amine
SMILES [?]:
c1cc[nH+]c(c1)N2CCN(CC2)S(=O)(=O)c3cc(cnc3N)Br
InChi [?]:
InChI=1/C14H16BrN5O2S/c15-11-9-12(14(16)18-10-11)23(21,22)20-7-5-19(6-8-20)13-3-1-2-4-17-13/h1-4,9-10H,5-8H2,(H2,16,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,8,12,9,11,17,19,18,16,5,21,23,22,4,20,7,10,14,15,13/E:(5,6)(7,8)(21,22)/CRV:23.6/rA:23nCCCN+CCNCCNCCSOOCCCCNCNBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7s11;s10;d13;d13;s13;s16;d17;s18;d19;d16s20;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H17BrN5O2S+
All Atoms:40
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-21.9612
Area:505.262
Solvation:-34.5928
Coulombic:-27.958
Bond Count [?]
All:25
Single:17
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:399.287
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.5
LogP (Chemaxon):2.56

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