ChemDB: Chemical Search
Download
Chemical ID: 7266145
Chemical ID:
7266145
Name [?]:
[4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-propylpiperazin-1-yl)-methanone
SMILES [?]:
CCCN1CCN(CC1)C(=O)c2ccc(c(c2)S(=O)(=O)N3CCc4ccccc4C3)Cl
InChi [?]:
InChI=1/C23H28ClN3O3S/c1-2-10-25-12-14-26(15-13-25)23(28)19-7-8-21(24)22(16-19)31(29,30)27-11-9-18-5-3-4-6-20(18)17-27/h3-8,16H,2,9-15,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,26,27,25,28,13,14,23,3,22,5,9,6,8,17,30,24,12,29,15,16,10,31,4,7,21,11,19,20,18/E:(12,13)(14,15)(29,30)/CRV:31.6/rA:31cCCCNCCNCCCOCCCCCCSOONCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s7;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;d18;s18;s21;s22;s23;s24;d25;s26;d27;d24s28;s21s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28ClN3O3S |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6926 |
Area: | 650.609 |
Solvation: | -3.57266 |
Coulombic: | -30.6799 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.006 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.21 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|