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Chemical ID: 4540414
Chemical ID:
4540414
Name [?]:
2-[(4-bromophenyl)sulfonyl-cyclohexyl-amino]-N-[(4-hydroxyphenyl)methyleneamino]acetamide
SMILES [?]:
c1cc(ccc1C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(cc3)Br)O
InChi [?]:
InChI=1/C21H24BrN3O4S/c22-17-8-12-20(13-9-17)30(28,29)25(18-4-2-1-3-5-18)15-21(27)24-23-14-16-6-10-19(26)11-7-16/h6-14,18,26H,1-5,15H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:17,16,18,15,19,1,5,25,27,2,4,24,28,7,12,6,26,14,3,23,10,29,8,9,13,30,11,21,22,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:30.6/rA:30cCCCCCCCNNCOCNCCCCCCSOOCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;s14s18;s13;d20;d20;s20;s23;d24;s25;d26;d23s27;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24BrN3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9974 |
Area: | 643.993 |
Solvation: | -5.10248 |
Coulombic: | -43.0902 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 494.403 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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