Chemical ID: 5966588

Cc1ccc(cc1)C2c3ccsc3CCN2S(=O)(=O)c4ccc(cc4)OC
Chemical ID:
5966588
Name [?]:
3-(4-methoxyphenyl)sulfonyl-2-(p-tolyl)-7-thia-3-azabicyclo[4.3.0]nona-8,10-diene
SMILES [?]:
Cc1ccc(cc1)C2c3ccsc3CCN2S(=O)(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H21NO3S2/c1-15-3-5-16(6-4-15)21-19-12-14-26-20(19)11-13-22(21)27(23,24)18-9-7-17(25-2)8-10-18/h3-10,12,14,21H,11,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,3,7,4,6,22,24,21,25,14,10,15,11,2,5,23,20,9,13,8,16,18,19,26,12,17/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:27.6/rA:27cCCCCCCCCCCCSCCCNSOOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d9s12;s13;s14;s8s15;s16;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21NO3S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:10.2915
Area:563.984
Solvation:-3.80809
Coulombic:-16.6281
Bond Count [?]
All:30
Single:20
Double:10
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:399.528
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.57
LogP (Chemaxon):4.21

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Experimental Annotations

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Descriptor Annotations

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