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Chemical ID: 5963509
Chemical ID:
5963509
Name [?]:
N-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]-N-isopropyl-benzenesulfonamide
SMILES [?]:
CC(C)N(Cc1ccc(cc1)OS(=O)(=O)c2ccc(cc2)F)S(=O)(=O)c3ccccc3
InChi [?]:
InChI=1/C22H22FNO5S2/c1-17(2)24(30(25,26)21-6-4-3-5-7-21)16-18-8-12-20(13-9-18)29-31(27,28)22-14-10-19(23)11-15-22/h3-15,17H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,29,28,30,27,31,7,11,18,20,8,10,17,21,5,2,6,19,9,26,16,22,4,24,25,14,15,12,23,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(25,26)(27,28)/CRV:30.6,31.6/rA:31cCCCNCCCCCCCOSOOCCCCCCFSOOCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;d13;s13;s16;d17;s18;d19;d16s20;s19;s4;d23;d23;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FNO5S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1793 |
Area: | 603.051 |
Solvation: | -3.89698 |
Coulombic: | -22.2984 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 463.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.83 |
LogP (Chemaxon): | 5.06 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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