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Chemical ID: 6813648
Chemical ID:
6813648
Name [?]:
4-methyl-2-nitro-N-[2-(2-nitrophenyl)sulfonylaminoethyl]benzenesulfonamide
SMILES [?]:
Cc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C15H16N4O8S2/c1-11-6-7-15(13(10-11)19(22)23)29(26,27)17-9-8-16-28(24,25)14-5-3-2-4-12(14)18(20)21/h2-7,10,16-17H,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,25,22,3,4,16,15,7,2,26,6,21,5,17,14,27,8,28,29,9,10,19,20,12,13,18,11/E:(20,21)(22,23)(24,25)(26,27)/CRV:18.5,19.5,28.6,29.6/rA:29nCCCCCCCN+OO-SOONCCNSOOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;d11;d11;s11;s14;s15;s16;s17;d18;d18;s18;s21;d22;s23;d24;d21s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N4O8S2 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.36581 |
Area: | 610.299 |
Solvation: | -13.8917 |
Coulombic: | -42.6708 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 444.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 12 |
XLogP: | 1.51 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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