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Chemical ID: 4508451
Chemical ID:
4508451
Name [?]:
N-(3-bromo-4-hydroxy-phenyl)-4-tert-butyl-benzenesulfonamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2)Br)O
InChi [?]:
InChI=1/C16H18BrNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10,18-19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,6,10,16,7,9,17,20,5,15,8,19,18,2,21,14,22,12,13,11/E:(1,2,3)(4,5)(7,8)(20,21)/CRV:22.6/rA:22nCCCCCCCCCCSOONCCCCCCBrO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;d16;s17;d18;d15s19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrNO3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1524 |
Area: | 511.9 |
Solvation: | -2.64512 |
Coulombic: | -29.8255 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.289 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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