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Chemical ID: 4040848
Chemical ID:
4040848
Name [?]:
6,7-dimethoxy-2-(4-tert-butylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
CC(C)(C)c1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2)OC)OC
InChi [?]:
InChI=1/C21H27NO4S/c1-21(2,3)17-6-8-18(9-7-17)27(23,24)22-11-10-15-12-19(25-4)20(26-5)13-16(15)14-22/h6-9,12-13H,10-11,14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,27,25,6,10,7,9,16,15,18,21,23,17,22,5,8,19,20,2,14,12,13,26,24,11/E:(1,2,3)(6,7)(8,9)(23,24)/CRV:27.6/rA:27cCCCCCCCCCCSOONCCCCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s20;s24;s19;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27NO4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.19573 |
Area: | 588.59 |
Solvation: | -5.51901 |
Coulombic: | -22.9363 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.04 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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