Chemical ID: 4066100

c1ccc(cc1)CS(=O)(=O)N2CCN(CC2)C=O
Chemical ID:
4066100
Name [?]:
4-benzylsulfonylpiperazine-1-carbaldehyde
SMILES [?]:
c1ccc(cc1)CS(=O)(=O)N2CCN(CC2)C=O
InChi [?]:
InChI=1/C12H16N2O3S/c15-11-13-6-8-14(9-7-13)18(16,17)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,13,15,12,16,7,17,4,14,11,18,9,10,8/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:18.6/rA:18nCCCCCCCSOONCCNCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H16N2O3S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:6.83878
Area:441.679
Solvation:-4.20319
Coulombic:-20.7233
Bond Count [?]
All:19
Single:13
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:268.333
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:0.3
LogP (Chemaxon):0.02

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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