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Chemical ID: 5814440
Chemical ID:
5814440
Name [?]:
N-methyl-2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES [?]:
CNC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3cccs3
InChi [?]:
InChI=1/C15H16N2O3S2/c1-16-15(18)13-9-11-5-2-3-6-12(11)10-17(13)22(19,20)14-7-4-8-21-14/h2-8,13H,9-10H2,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,9,10,20,8,11,19,21,6,13,7,12,5,18,3,2,14,4,16,17,22,15/E:(19,20)/CRV:22.6/rA:22cCNCOCCCCCCCCCNSOOCCCCS/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s5s13;s14;d15;d15;s15;d18;s19;d20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N2O3S2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.04999 |
Area: | 473.439 |
Solvation: | -3.78599 |
Coulombic: | -29.7673 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.0 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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