Chemical ID: 5930773

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccc(c(c3)OC)OS(=O)(=O)c4ccccc4
Chemical ID:
5930773
Name [?]:
8-(3-methoxy-4-phenylsulfonyloxy-phenyl)-4-methyl-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccc(c(c3)OC)OS(=O)(=O)c4ccccc4
InChi [?]:
InChI=1/C29H35N3O4S/c1-20-15-16-32-25(17-20)30-26(27(32)31-29(5,6)19-28(2,3)4)21-13-14-23(24(18-21)35-7)36-37(33,34)22-11-9-8-10-12-22/h8-18,31H,19H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,27,35,34,36,33,37,21,22,3,4,7,25,15,2,20,32,23,24,6,9,10,16,12,8,11,5,30,31,26,28,29/E:(2,3,4)(5,6)(9,10)(11,12)(33,34)/CRV:37.6/rA:37nCCCCNCCNCCNCCCCCCCCCCCCCCOCOSOOCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;d29;d29;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H35N3O4S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:13.2794
Area:675.71
Solvation:-3.61337
Coulombic:-42.8604
Bond Count [?]
All:40
Single:28
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:521.672
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:7.39
LogP (Chemaxon):6.83

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Descriptor Annotations

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