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Chemical ID: 4540403
Chemical ID:
4540403
Name [?]:
2-[(4-bromophenyl)sulfonyl-cyclohexyl-amino]-N-[(2-hydroxy-3-methoxy-phenyl)methyleneamino]acetamide
SMILES [?]:
COc1cccc(c1O)C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H26BrN3O5S/c1-31-20-9-5-6-16(22(20)28)14-24-25-21(27)15-26(18-7-3-2-4-8-18)32(29,30)19-12-10-17(23)11-13-19/h5-6,9-14,18,28H,2-4,7-8,15H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,5,6,18,22,4,28,30,27,31,10,15,7,29,17,26,3,13,8,32,11,12,16,14,9,24,25,2,23/E:(3,4)(7,8)(10,11)(12,13)(29,30)/CRV:32.6/rA:32cCOCCCCCCOCNNCOCNCCCCCCSOOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;w10;s11;s12;d13;s13;s15;s16;s17;s18;s19;s20;s17s21;s16;d23;d23;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26BrN3O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3792 |
Area: | 676.248 |
Solvation: | -6.52701 |
Coulombic: | -50.1879 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 524.429 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.98 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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