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Chemical ID: 4774297
Chemical ID:
4774297
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILES [?]:
COc1ccc(cc1OC)CCNS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C18H17F6NO4S/c1-28-15-4-3-11(7-16(15)29-2)5-6-25-30(26,27)14-9-12(17(19,20)21)8-13(10-14)18(22,23)24/h3-4,7-10,25H,5-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,4,11,12,7,20,18,22,6,19,21,17,3,8,27,23,28,29,30,24,25,26,13,15,16,2,9,14/E:(9,10)(12,13)(17,18)(19,20,21,22,23,24)(26,27)/CRV:30.6/rA:30nCOCCCCCCOCCCNSOOCCCCCCCFFFCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;d14;s14;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s19;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F6NO4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.60789 |
Area: | 623.01 |
Solvation: | -7.96735 |
Coulombic: | -61.0864 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 457.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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