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Chemical ID: 4754531
Chemical ID:
4754531
Name [?]:
4-chloro-N-[4-(4-thia-1,6-diazabicyclo[3.3.0]octa-5,7-dien-7-yl)phenyl]-benzenesulfonamide
SMILES [?]:
c1cc(ccc1c2cn3c(n2)SCC3)NS(=O)(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C17H14ClN3O2S2/c18-13-3-7-15(8-4-13)25(22,23)20-14-5-1-12(2-6-14)16-11-21-9-10-24-17(21)19-16/h1-8,11,20H,9-10H2
InChi Info:
AuxInfo=1/0/N:1,5,21,23,2,4,20,24,14,13,8,6,22,3,19,7,10,25,11,15,9,17,18,12,16/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:25.6/rA:25nCCCCCCCCNCNSCCNSOOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;s9s13;s3;s15;d16;d16;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClN3O2S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4239 |
Area: | 575.633 |
Solvation: | -2.96692 |
Coulombic: | -25.6518 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 391.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.32 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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