Chemical ID: 6759814

CCOc1ccc2cc(c(nc2c1)Cl)C3C=C(NN3S(=O)(=O)c4ccccc4)c5ccccc5
Chemical ID:
6759814
Name [?]:
2-chloro-7-ethoxy-3-(5-phenyl-2-phenylsulfonyl-1,3-dihydropyrazol-3-yl)-quinoline
SMILES [?]:
CCOc1ccc2cc(c(nc2c1)Cl)C3C=C(NN3S(=O)(=O)c4ccccc4)c5ccccc5
InChi [?]:
InChI=1/C26H22ClN3O3S/c1-2-33-20-14-13-19-15-22(26(27)28-23(19)16-20)25-17-24(18-9-5-3-6-10-18)29-30(25)34(31,32)21-11-7-4-8-12-21/h3-17,25,29H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,32,26,31,33,25,27,30,34,24,28,6,5,8,13,16,29,7,4,23,9,12,17,15,10,14,11,18,19,21,22,3,20/E:(5,6)(7,8)(9,10)(11,12)(31,32)/CRV:34.6/rA:34cCCOCCCCCCCNCCClCCCNNSOOCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s10;s9;s15;d16;s17;s15s18;s19;d20;d20;s20;s23;d24;s25;d26;d23s27;s17;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H22ClN3O3S
All Atoms:56
Heavy Atoms:34
Chiral Atoms:2
ZAP Information [?]
Total:12.497
Area:662.724
Solvation:-4.07112
Coulombic:-30.6854
Bond Count [?]
All:38
Single:24
Double:14
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:491.99
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.94
LogP (Chemaxon):5.11

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Descriptor Annotations

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