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Chemical ID: 5930480
Chemical ID:
5930480
Name [?]:
8-(4-ethylsulfonyloxyphenyl)-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCS(=O)(=O)Oc1ccc(cc1)c2c(n3ccccc3n2)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C23H31N3O3S/c1-7-30(27,28)29-18-13-11-17(12-14-18)20-21(25-23(5,6)16-22(2,3)4)26-15-9-8-10-19(26)24-20/h8-15,25H,7,16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,28,29,30,24,25,2,18,17,19,9,11,8,12,16,26,10,7,20,13,14,27,23,21,22,15,4,5,6,3/E:(2,3,4)(5,6)(11,12)(13,14)(27,28)/CRV:30.6/rA:30nCCSOOOCCCCCCCCNCCCCCNNCCCCCCCC/rB:s1;s2;d3;d3;s3;s6;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;d16;s17;d18;s15s19;s13d20;s14;s22;s23;s23;s23;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4751 |
Area: | 592.165 |
Solvation: | -3.32901 |
Coulombic: | -31.7142 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.577 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.29 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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