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Chemical ID: 4462576
Chemical ID:
4462576
Name [?]:
N-[2-(2,5-dimethylphenoxy)ethyl]-4-methyl-benzenesulfonamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)NCCOc2cc(ccc2C)C
InChi [?]:
InChI=1/C17H21NO3S/c1-13-5-8-16(9-6-13)22(19,20)18-10-11-21-17-12-14(2)4-7-15(17)3/h4-9,12,18H,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,21,18,3,7,19,4,6,12,13,16,2,17,20,5,15,11,9,10,14,8/E:(5,6)(8,9)(19,20)/CRV:22.6/rA:22nCCCCCCCSOONCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NO3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4196 |
Area: | 537.817 |
Solvation: | -3.02582 |
Coulombic: | -21.4459 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 319.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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