Chemical ID: 6445352

Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NCc2cccnc2)c3cccc(c3)Br
Chemical ID:
6445352
Name [?]:
2-[(3-bromophenyl)-(p-tolylsulfonyl)amino]-N-(3-pyridylmethyl)acetamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NCc2cccnc2)c3cccc(c3)Br
InChi [?]:
InChI=1/C21H20BrN3O3S/c1-16-7-9-20(10-8-16)29(27,28)25(19-6-2-5-18(22)12-19)15-21(26)24-14-17-4-3-11-23-13-17/h2-13H,14-15H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,25,19,18,26,24,3,7,4,6,20,28,22,16,12,2,17,27,23,5,13,29,21,15,11,14,9,10,8/E:(7,8)(9,10)(27,28)/CRV:29.6/rA:29cCCCCCCCSOONCCONCCCCCNCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s11;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20BrN3O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:11.5486
Area:643.789
Solvation:-4.54609
Coulombic:-33.7321
Bond Count [?]
All:31
Single:19
Double:12
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:474.372
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.14
LogP (Chemaxon):3.5

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Descriptor Annotations

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