Chemical ID: 4810129

Cc1c2cc(ccc2oc1C(=O)N(Cc3cccc(c3)Br)C4CCS(=O)(=O)C4)F
Chemical ID:
4810129
Name [?]:
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-fluoro-3-methyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1c2cc(ccc2oc1C(=O)N(Cc3cccc(c3)Br)C4CCS(=O)(=O)C4)F
InChi [?]:
InChI=1/C21H19BrFNO4S/c1-13-18-10-16(23)5-6-19(18)28-20(13)21(25)24(17-7-8-29(26,27)12-17)11-14-3-2-4-15(22)9-14/h2-6,9-10,17H,7-8,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,6,7,23,24,20,4,14,28,2,15,19,5,22,3,8,10,11,21,29,13,12,26,27,9,25/E:(26,27)/CRV:29.6/rA:29cCCCCCCCCOCCONCCCCCCCBrCCCSOOCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s13;s22;s23;s24;d25;d25;s22s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19BrFNO4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.2645
Area:595.204
Solvation:-4.61563
Coulombic:-32.9011
Bond Count [?]
All:32
Single:22
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:480.348
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.37
LogP (Chemaxon):3.49

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Descriptor Annotations

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