Chemical ID: 3967890

c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)N
Chemical ID:
3967890
Name [?]:
4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzenesulfonamide
SMILES [?]:
c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)N
InChi [?]:
InChI=1/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
InChi Info:
AuxInfo=1/1/N:19,18,20,17,21,1,5,2,4,15,23,16,6,3,11,10,12,8,28,22,24,7,9,13,26,27,14,25/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:28.6/rA:28nCCCCCCNCNCCCNOCCCCCCCNCNSOON/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s16;s17;s18;s19;s16s20;s11;d22;s10s23;s3;d25;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22N6O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.8022
Area:580.058
Solvation:-3.69929
Coulombic:-66.0514
Bond Count [?]
All:31
Single:22
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:402.472
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.24
LogP (Chemaxon):2.59

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Descriptor Annotations

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