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Chemical ID: 6584803
Chemical ID:
6584803
Name [?]:
N-isopropyl-2-(p-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC(C)C
InChi [?]:
InChI=1/C20H24N2O3S/c1-14(2)21-20(23)19-12-16-6-4-5-7-17(16)13-22(19)26(24,25)18-10-8-15(3)9-11-18/h4-11,14,19H,12-13H2,1-3H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:25,26,1,16,15,17,14,3,7,4,6,19,12,24,2,18,13,5,20,21,23,11,22,9,10,8/E:(1,2)(8,9)(10,11)(24,25)/CRV:26.6/rA:26cCCCCCCCSOONCCCCCCCCCCONCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;s20;d21;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7477 |
Area: | 543.503 |
Solvation: | -2.83991 |
Coulombic: | -30.8736 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.482 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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