Chemical ID: 4075826

c1cc(ccc1C#N)S(=O)(=O)N2CCCCC2CO
Chemical ID:
4075826
Name [?]:
4-[[2-(hydroxymethyl)-1-piperidyl]sulfonyl]benzonitrile
SMILES [?]:
c1cc(ccc1C#N)S(=O)(=O)N2CCCCC2CO
InChi [?]:
InChI=1/C13H16N2O3S/c14-9-11-4-6-13(7-5-11)19(17,18)15-8-2-1-3-12(15)10-16/h4-7,12,16H,1-3,8,10H2
InChi Info:
AuxInfo=1/0/N:15,14,16,1,5,2,4,13,7,18,6,17,3,8,12,19,10,11,9/E:(4,5)(6,7)(17,18)/CRV:19.6/rA:19cCCCCCCCNSOONCCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;d9;d9;s9;s12;s13;s14;s15;s12s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16N2O3S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:2
ZAP Information [?]
Total:7.00248
Area:438.811
Solvation:-3.96778
Coulombic:-26.1926
Bond Count [?]
All:20
Single:14
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:280.344
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.03
LogP (Chemaxon):1.34

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