ChemDB: Chemical Search
Download
Chemical ID: 5463365
Chemical ID:
5463365
Name [?]:
2-(1-adamantyl)-2-(4-butylphenyl)sulfonylamino-acetic acid
SMILES [?]:
CCCCc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C22H31NO4S/c1-2-3-4-15-5-7-19(8-6-15)28(26,27)23-20(21(24)25)22-12-16-9-17(13-22)11-18(10-16)14-22/h5-8,16-18,20,23H,2-4,9-14H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,6,10,7,9,22,25,27,24,20,28,5,23,21,26,8,15,16,19,14,17,18,12,13,11/E:(5,6)(7,8)(9,10,11)(12,13,14)(16,17,18)(24,25)(26,27)/CRV:28.6/rA:28cCCCCCCCCCCSOONCCOOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;d16;s16;s15;s19;s20;s21;s22;s19s23;s23;s25;s21s26;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31NO4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0215 |
Area: | 580.173 |
Solvation: | -2.48285 |
Coulombic: | -42.1876 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 405.552 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.71 |
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 |
---|