Chemical ID: 5930480

CCS(=O)(=O)Oc1ccc(cc1)c2c(n3ccccc3n2)NC(C)(C)CC(C)(C)C
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

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Descriptor Annotations

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