ChemDB: Chemical Search
Download
Chemical ID: 4426015
Chemical ID:
4426015
Name [?]:
ethyl 1-[2-[methylsulfonyl-(4-phenoxyphenyl)-amino]propanoyl]piperidine-4-carboxylate
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)C(C)N(c2ccc(cc2)Oc3ccccc3)S(=O)(=O)C
InChi [?]:
InChI=1/C24H30N2O6S/c1-4-31-24(28)19-14-16-25(17-15-19)23(27)18(2)26(33(3,29)30)20-10-12-22(13-11-20)32-21-8-6-5-7-9-21/h5-13,18-19H,4,14-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,33,2,27,26,28,25,29,18,22,19,21,7,11,8,10,14,6,17,24,20,12,4,9,16,13,5,31,32,3,23,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(29,30)/CRV:33.6/rA:33cCCOCOCCCNCCCOCCNCCCCCCOCCCCCCSOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;d25;s26;d27;d24s28;s16;d30;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H30N2O6S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.6368 |
Area: | 693.486 |
Solvation: | -5.70038 |
Coulombic: | -48.0527 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 474.571 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 3.81 |
LogP (Chemaxon): | 2.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|