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Chemical ID: 7063073
Chemical ID:
7063073
Name [?]:
1-(1-methylpyrrolidin-2-yl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1cc(c(c(c1)C)S(=O)(=O)N2CCc3ccccc3C2C4CCCN4C)C
InChi [?]:
InChI=1/C23H30N2O2S/c1-16-14-17(2)23(18(3)15-16)28(26,27)25-13-11-19-8-5-6-9-20(19)22(25)21-10-7-12-24(21)4/h5-6,8-9,14-15,21-22H,7,10-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,28,27,17,18,24,16,19,23,14,25,13,7,3,2,6,4,15,20,22,21,5,26,12,10,11,9/E:(2,3)(14,15)(17,18)(26,27)/CRV:28.6/rA:28cCCCCCCCCSOONCCCCCCCCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s21;s22;s23;s24;s22s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O2S |
All Atoms: | 58 |
Heavy Atoms: | 28 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.0838 |
Area: | 521.148 |
Solvation: | -1.9449 |
Coulombic: | -13.9948 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 398.563 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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