Chemical ID: 3998591

CC1CCCN(C1)S(=O)(=O)c2ccc(c(c2)N(=O)=O)Cl
Chemical ID:
3998591
Name [?]:
1-(4-chloro-3-nitro-phenyl)sulfonyl-3-methyl-piperidine
SMILES [?]:
CC1CCCN(C1)S(=O)(=O)c2ccc(c(c2)N(=O)=O)Cl
InChi [?]:
InChI=1/C12H15ClN2O4S/c1-9-3-2-6-14(8-9)20(18,19)10-4-5-11(13)12(7-10)15(16)17/h4-5,7,9H,2-3,6,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,12,13,5,16,7,2,11,14,15,20,6,17,18,19,9,10,8/E:(16,17)(18,19)/CRV:15.5,20.6/rA:20cCCCCCNCSOOCCCCCCNOOCl/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;d8;s8;s11;d12;s13;d14;d11s15;s15;d17;d17;s14;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15ClN2O4S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:2
ZAP Information [?]
Total:3.92583
Area:470.811
Solvation:-7.84445
Coulombic:-16.817
Bond Count [?]
All:21
Single:14
Double:7
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:318.777
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.79
LogP (Chemaxon):2.77

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