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Chemical ID: 6445352
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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