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Chemical ID: 7401334
Chemical ID:
7401334
Name [?]:
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-N,N-diethyl-benzenesulfonamide
SMILES [?]:
CCN(CC)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2)OC)OC
InChi [?]:
InChI=1/C21H28N2O6S2/c1-5-22(6-2)30(24,25)18-7-9-19(10-8-18)31(26,27)23-12-11-16-13-20(28-3)21(29-4)14-17(16)15-23/h7-10,13-14H,5-6,11-12,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,31,29,2,4,10,14,11,13,20,19,22,25,27,21,26,9,12,23,24,3,18,7,8,16,17,30,28,6,15/E:(1,2)(5,6)(7,8)(9,10)(24,25)(26,27)/CRV:30.6,31.6/rA:31cCCNCCSOOCCCCCCSOONCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;d15;d15;s15;s18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;s24;s28;s23;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O6S2 |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30784 |
Area: | 649.628 |
Solvation: | -6.93286 |
Coulombic: | -27.9098 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 468.589 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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