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Chemical ID: 4469421
Chemical ID:
4469421
Name [?]:
N-cyclohexyl-2-(p-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)NC4CCCCC4
InChi [?]:
InChI=1/C23H28N2O3S/c1-17-11-13-21(14-12-17)29(27,28)25-16-19-8-6-5-7-18(19)15-22(25)23(26)24-20-9-3-2-4-10-20/h5-8,11-14,20,22H,2-4,9-10,15-16H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,16,15,17,14,25,29,3,7,4,6,19,12,2,18,13,24,5,20,21,23,11,22,9,10,8/E:(3,4)(9,10)(11,12)(13,14)(27,28)/CRV:29.6/rA:29cCCCCCCCSOONCCCCCCCCCCONCCCCCC/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;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.0311 |
Area: | 591.7 |
Solvation: | -2.7614 |
Coulombic: | -31.7999 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.546 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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