Chemical ID: 4426015

CCOC(=O)C1CCN(CC1)C(=O)C(C)N(c2ccc(cc2)Oc3ccccc3)S(=O)(=O)C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue