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Chemical ID: 4568073
Chemical ID:
4568073
Name [?]:
(2-oxo-4-propyl-chromen-7-yl) 6-(p-tolylsulfonylamino)hexanoate
SMILES [?]:
CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCCCNS(=O)(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C25H29NO6S/c1-3-7-19-16-25(28)32-23-17-20(11-14-22(19)23)31-24(27)8-5-4-6-15-26-33(29,30)21-12-9-18(2)10-13-21/h9-14,16-17,26H,3-8,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,20,19,21,3,18,29,31,12,28,32,11,22,5,14,30,4,13,27,10,9,16,6,23,17,7,25,26,15,8,24/E:(9,10)(12,13)(29,30)/CRV:33.6/rA:33nCCCCCCOOCCCCCCOCOCCCCCNSOOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s13;s15;d16;s16;s18;s19;s20;s21;s22;s23;d24;d24;s24;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO6S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2995 |
Area: | 753.6 |
Solvation: | -4.54054 |
Coulombic: | -49.8175 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 471.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.95 |
LogP (Chemaxon): | 5.2 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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