Chemical ID: 6279753

CCCCN(C)S(=O)(=O)c1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)F)CC(=O)OCC
Chemical ID:
6279753
Name [?]:
ethyl 2-[2-[4-(butyl-methyl-sulfamoyl)benzoyl]imino-6-fluoro-benzothiazol-3-yl]acetate
SMILES [?]:
CCCCN(C)S(=O)(=O)c1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)F)CC(=O)OCC
InChi [?]:
InChI=1/C23H26FN3O5S2/c1-4-6-13-26(3)34(30,31)18-10-7-16(8-11-18)22(29)25-23-27(15-21(28)32-5-2)19-12-9-17(24)14-20(19)33-23/h7-12,14H,4-6,13,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,6,2,33,3,12,14,23,11,15,22,4,25,29,13,24,10,21,26,30,16,19,28,18,5,20,31,17,8,9,32,27,7/E:(7,8)(10,11)(30,31)/CRV:34.6/rA:34cCCCCNCSOOCCCCCCCONCNCCCCCCSFCCOOCC/rB:s1;s2;s3;s4;s5;s5;d7;d7;s7;s10;d11;s12;d13;d10s14;s13;d16;s16;w18;s19;s20;s21;d22;s23;d24;d21s25;s19s26;s24;s20;s29;d30;s30;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26FN3O5S2
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:11.9908
Area:698.859
Solvation:-5.48066
Coulombic:-53.0611
Bond Count [?]
All:36
Single:25
Double:11
Rotors:11
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:507.6
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.57
LogP (Chemaxon):5.01

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Descriptor Annotations

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