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Chemical ID: 4370907
Chemical ID:
4370907
Name [?]:
N,N-dibenzyl-4-chloro-3-nitro-benzenesulfonamide
SMILES [?]:
c1ccc(cc1)CN(Cc2ccccc2)S(=O)(=O)c3ccc(c(c3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C20H17ClN2O4S/c21-19-12-11-18(13-20(19)23(24)25)28(26,27)22(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,13,2,6,12,14,3,5,11,15,20,21,24,7,9,4,10,19,22,23,28,8,25,26,27,17,18,16/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(16,17)(24,25)(26,27)/CRV:23.5,28.6/rA:28nCCCCCCCNCCCCCCCSOOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;d16;s16;s19;d20;s21;d22;d19s23;s23;d25;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.95435 |
Area: | 577.795 |
Solvation: | -8.49053 |
Coulombic: | -20.0224 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.879 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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