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Chemical ID: 7063080
Chemical ID:
7063080
Name [?]:
2-(4-methoxyphenyl)sulfonyl-1-(1-methylpyrrolidin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILES [?]:
CN1CCCC1C2c3ccccc3CCN2S(=O)(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H26N2O3S/c1-22-14-5-8-20(22)21-19-7-4-3-6-16(19)13-15-23(21)27(24,25)18-11-9-17(26-2)10-12-18/h3-4,6-7,9-12,20-21H,5,8,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,11,10,4,12,9,5,22,24,21,25,14,3,15,13,23,20,8,6,7,2,16,18,19,26,17/E:(9,10)(11,12)(24,25)/CRV:27.6/rA:27cCNCCCCCCCCCCCCCNSOOCCCCCCOC/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O3S |
All Atoms: | 53 |
Heavy Atoms: | 27 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.86573 |
Area: | 530.403 |
Solvation: | -3.39435 |
Coulombic: | -21.8604 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.08 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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