Chemical ID: 5667108

Cc1cccc(c1NC(=O)CN2c3cccc4c3c(ccc4)S2(=O)=O)C(C)C
Chemical ID:
5667108
Name [?]:
None
SMILES [?]:
Cc1cccc(c1NC(=O)CN2c3cccc4c3c(ccc4)S2(=O)=O)C(C)C
InChi [?]:
InChI=1/C22H22N2O3S/c1-14(2)17-10-4-7-15(3)22(17)23-20(25)13-24-18-11-5-8-16-9-6-12-19(21(16)18)28(24,26)27/h4-12,14H,13H2,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:27,28,1,4,15,21,3,16,22,5,14,20,11,26,2,17,6,13,19,9,18,7,8,12,10,24,25,23/E:(1,2)(26,27)/CRV:28.6/rA:28cCCCCCCCNCOCNCCCCCCCCCCSOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s20;s17d21;s12s19;d23;d23;s6;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22N2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.217
Area:568.339
Solvation:-3.99147
Coulombic:-28.7041
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:394.488
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.68
LogP (Chemaxon):3.25

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Descriptor Annotations

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