Chemical ID: 3904478

Cc1ccc(cc1C)n2c(nnn2)SCC(=O)Nc3cc(ccc3OC)OC
Chemical ID:
3904478
Name [?]:
N-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
Cc1ccc(cc1C)n2c(nnn2)SCC(=O)Nc3cc(ccc3OC)OC
InChi [?]:
InChI=1/C19H21N5O3S/c1-12-5-6-14(9-13(12)2)24-19(21-22-23-24)28-11-18(25)20-16-10-15(26-3)7-8-17(16)27-4/h5-10H,11H2,1-4H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,8,28,26,3,4,22,23,6,20,15,2,7,5,21,19,24,16,10,18,11,12,13,9,17,27,25,14/rA:28nCCCCCCCCNCNNNSCCONCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H21N5O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.6053
Area:626.28
Solvation:-5.05167
Coulombic:-40.9503
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:399.468
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.51
LogP (Chemaxon):3.68

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue