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Chemical ID: 4427353
Chemical ID:
4427353
Name [?]:
ethyl 1-[2-[[4-chloro-3-(trifluoromethyl)phenyl]-methylsulfonyl-amino]acetyl]piperidine-4-carboxylate
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)CN(c2ccc(c(c2)C(F)(F)F)Cl)S(=O)(=O)C
InChi [?]:
InChI=1/C18H22ClF3N2O5S/c1-3-29-17(26)12-6-8-23(9-7-12)16(25)11-24(30(2,27)28)13-4-5-15(19)14(10-13)18(20,21)22/h4-5,10,12H,3,6-9,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,17,18,7,11,8,10,21,14,6,16,20,19,12,4,22,26,23,24,25,9,15,13,5,28,29,3,27/E:(6,7)(8,9)(20,21,22)(27,28)/CRV:30.6/rA:30cCCOCOCCCNCCCOCNCCCCCCCFFFClSOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s19;s15;d27;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClF3N2O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6013 |
Area: | 641.476 |
Solvation: | -5.43558 |
Coulombic: | -56.7659 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 470.892 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.35 |
LogP (Chemaxon): | 1.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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