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Chemical ID: 4436743
Chemical ID:
4436743
Name [?]:
2-(2,3,4-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1ccc(c(c1C)C)S(=O)(=O)N2CCc3ccccc3C2
InChi [?]:
InChI=1/C18H21NO2S/c1-13-8-9-18(15(3)14(13)2)22(20,21)19-11-10-16-6-4-5-7-17(16)12-19/h4-9H,10-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,9,18,19,17,20,3,4,15,14,22,2,7,6,16,21,5,13,11,12,10/E:(20,21)/CRV:22.6/rA:22cCCCCCCCCCSOONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;d10;d10;s10;s13;s14;s15;s16;d17;s18;d19;d16s20;s13s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.87566 |
Area: | 470.196 |
Solvation: | -1.87924 |
Coulombic: | -9.62984 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 315.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.77 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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