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Chemical ID: 7289350
Chemical ID:
7289350
Name [?]:
N'-(5-chloro-2-methoxy-phenyl)-N,N-diethyl-benzene-1,4-disulfonamide
SMILES [?]:
CCN(CC)S(=O)(=O)c1ccc(cc1)S(=O)(=O)Nc2cc(ccc2OC)Cl
InChi [?]:
InChI=1/C17H21ClN2O5S2/c1-4-20(5-2)27(23,24)15-9-7-14(8-10-15)26(21,22)19-16-12-13(18)6-11-17(16)25-3/h6-12,19H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,26,2,4,22,11,13,10,14,23,20,21,12,9,19,24,27,18,3,16,17,7,8,25,15,6/E:(1,2)(4,5)(7,8)(9,10)(21,22)(23,24)/CRV:26.6,27.6/rA:27nCCNCCSOOCCCCCCSOONCCCCCCOCCl/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;d15;d15;s15;s18;s19;d20;s21;d22;d19s23;s24;s25;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21ClN2O5S2 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8959 |
Area: | 603.017 |
Solvation: | -4.17953 |
Coulombic: | -27.1215 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 432.944 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.19 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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