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Chemical ID: 5878614
Chemical ID:
5878614
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-benzenesulfonamide
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)N(CCc2ccc(c(c2)OC)OC)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C25H27NO7S/c1-29-20-6-8-21(9-7-20)34(27,28)26(16-19-5-11-23-25(15-19)33-17-32-23)13-12-18-4-10-22(30-2)24(14-18)31-3/h4-11,14-15H,12-13,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,16,27,4,8,5,7,17,28,14,13,20,31,25,33,15,26,3,6,18,29,19,30,12,10,11,2,23,21,34,32,9/E:(6,7)(8,9)(27,28)/CRV:34.6/rA:34cCOCCCCCCSOONCCCCCCCCOCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s12;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO7S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.44186 |
Area: | 700.308 |
Solvation: | -9.06585 |
Coulombic: | -45.3165 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.92 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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