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Chemical ID: 4450906
Chemical ID:
4450906
Name [?]:
4-methyl-N-[3-(2-nitrophenyl)sulfonylaminopropyl]benzenesulfonamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C16H19N3O6S2/c1-13-7-9-14(10-8-13)26(22,23)17-11-4-12-18-27(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-10,17-18H,4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,13,23,20,3,7,4,6,12,14,2,5,24,19,11,15,25,26,27,9,10,17,18,8,16/E:(7,8)(9,10)(20,21)(22,23)(24,25)/CRV:19.5,26.6,27.6/rA:27nCCCCCCCSOONCCCNSOOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s15;d16;d16;s16;s19;d20;s21;d22;d19s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N3O6S2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.13955 |
Area: | 609.744 |
Solvation: | -9.10405 |
Coulombic: | -33.7619 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 413.471 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.15 |
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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