ChemDB: Chemical Search
Download
Chemical ID: 4469097
Chemical ID:
4469097
Name [?]:
N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-benzenesulfonamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NCc2ccccc2Cl
InChi [?]:
InChI=1/C14H13ClN2O4S/c1-10-6-7-12(8-14(10)17(18)19)22(20,21)16-9-11-4-2-3-5-13(11)15/h2-8,16H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,20,3,4,6,15,2,16,5,21,7,22,14,8,9,10,12,13,11/E:(18,19)(20,21)/CRV:17.5,22.6/rA:22nCCCCCCCN+OO-SOONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;d11;s11;s14;s15;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13ClN2O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.3586 |
Area: | 514.793 |
Solvation: | -7.51123 |
Coulombic: | -24.5805 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 340.783 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.2 |
LogP (Chemaxon): | 3.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|