ChemDB: Chemical Search
Download
Chemical ID: 3881798
Chemical ID:
3881798
Name [?]:
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethyl-benzenesulfonamide
SMILES [?]:
CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2
InChi [?]:
InChI=1/C17H20N2O4S2/c1-18(2)24(20,21)16-7-9-17(10-8-16)25(22,23)19-12-11-14-5-3-4-6-15(14)13-19/h3-10H,11-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,21,22,20,23,8,12,9,11,18,17,25,19,24,7,10,2,16,5,6,14,15,4,13/E:(1,2)(7,8)(9,10)(20,21)(22,23)/CRV:24.6,25.6/rA:25cCNCSOOCCCCCCSOONCCCCCCCCC/rB:s1;s2;s2;d4;d4;s4;s7;d8;s9;d10;d7s11;s10;d13;d13;s13;s16;s17;s18;s19;d20;s21;d22;d19s23;s16s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O4S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3507 |
Area: | 551.667 |
Solvation: | -3.44102 |
Coulombic: | -15.043 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.484 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.75 |
LogP (Chemaxon): | 2.06 |
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 |
---|