Chemical ID: 7266145

CCCN1CCN(CC1)C(=O)c2ccc(c(c2)S(=O)(=O)N3CCc4ccccc4C3)Cl
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

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Descriptor Annotations

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