Chemical ID: 7126467

COc1ccc(cc1)C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)Cl
Chemical ID:
7126467
Name [?]:
1-(4-chlorophenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazine
SMILES [?]:
COc1ccc(cc1)C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H21ClN2O3S/c1-24-17-6-2-15(3-7-17)14-20-10-12-21(13-11-20)25(22,23)18-8-4-16(19)5-9-18/h2-9H,10-14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,7,21,23,4,8,20,24,11,15,12,14,9,6,22,3,19,25,10,13,17,18,2,16/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:25.6/rA:25nCOCCCCCCCN+CCNCCSOOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;d16;d16;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22ClN2O3S+
All Atoms:47
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-21.333
Area:575.931
Solvation:-35.7313
Coulombic:17.6242
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:381.898
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.0
LogP (Chemaxon):3.02

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Descriptor Annotations

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