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Chemical ID: 7062953
Chemical ID:
7062953
Name [?]:
N-[4-[[1-(4-pyridyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccncc4
InChi [?]:
InChI=1/C22H21N3O3S/c1-16(26)24-19-6-8-20(9-7-19)29(27,28)25-15-12-17-4-2-3-5-21(17)22(25)18-10-13-23-14-11-18/h2-11,13-14,22H,12,15H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,6,10,7,9,25,29,16,26,28,15,2,17,24,5,8,22,23,27,4,14,3,12,13,11/E:(6,7)(8,9)(10,11)(13,14)(27,28)/CRV:29.6/rA:29cCCONCCCCCCSOONCCCCCCCCCCCCNCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O3S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0311 |
Area: | 579.855 |
Solvation: | -4.46526 |
Coulombic: | -31.7701 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.487 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.24 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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