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Chemical ID: 6546610
Chemical ID:
6546610
Name [?]:
3-morpholinocarbonyl-N-[3-(trifluoromethyl)phenyl]-benzenesulfonamide
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)Nc2cccc(c2)C(F)(F)F)C(=O)N3CCOCC3
InChi [?]:
InChI=1/C18H17F3N2O4S/c19-18(20,21)14-4-2-5-15(12-14)22-28(25,26)16-6-1-3-13(11-16)17(24)23-7-9-27-10-8-23/h1-6,11-12,22H,7-10H2
InChi Info:
AuxInfo=1/0/N:1,13,2,14,12,6,24,28,25,27,4,16,3,15,11,5,21,17,18,19,20,10,23,22,8,9,26,7/E:(7,8)(9,10)(19,20,21)(25,26)/CRV:28.6/rA:28nCCCCCCSOONCCCCCCCFFFCONCCOCC/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s3;d21;s21;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F3N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00554 |
Area: | 565.012 |
Solvation: | -5.11977 |
Coulombic: | -55.7192 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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