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Chemical ID: 6214632
Chemical ID:
6214632
Name [?]:
2-[(4-methoxy-1-naphthyl)sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1ccc(c2c1cccc2)S(=O)(=O)N3CCc4ccccc4C3
InChi [?]:
InChI=1/C20H19NO3S/c1-24-19-10-11-20(18-9-5-4-8-17(18)19)25(22,23)21-13-12-15-6-2-3-7-16(15)14-21/h2-11H,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,10,11,20,23,9,12,4,5,18,17,25,19,24,8,7,3,6,16,14,15,2,13/E:(22,23)/CRV:25.6/rA:25cCOCCCCCCCCCCSOONCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s7d11;s6;d13;d13;s13;s16;s17;s18;s19;d20;s21;d22;d19s23;s16s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.34873 |
Area: | 504.284 |
Solvation: | -3.25838 |
Coulombic: | -17.3018 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.436 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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