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Chemical ID: 7063084
Chemical ID:
7063084
Name [?]:
2-(4-bromophenyl)sulfonyl-1-(1-methylpyrrolidin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
CN1CCCC1C2c3ccccc3CCN2S(=O)(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C20H23BrN2O2S/c1-22-13-4-7-19(22)20-18-6-3-2-5-15(18)12-14-23(20)26(24,25)17-10-8-16(21)9-11-17/h2-3,5-6,8-11,19-20H,4,7,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,4,12,9,5,22,24,21,25,14,3,15,13,23,20,8,6,7,26,2,16,18,19,17/E:(8,9)(10,11)(24,25)/CRV:26.6/rA:26cCNCCCCCCCCCCCCCNSOOCCCCCCBr/rB:s1;s2;s3;s4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s7s15;s16;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23BrN2O2S |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.0813 |
Area: | 523.451 |
Solvation: | -2.00502 |
Coulombic: | -15.5639 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 435.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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