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Chemical ID: 7162075

c1ccc(cc1)CS(=O)(=O)N2CC[NH+](CC2)Cc3cccc(c3)[N+](=O)[O-]

Chemical ID:

7162075

Name [?]:

1-benzylsulfonyl-4-[(3-nitrophenyl)methyl]-2,3,5,6-tetrahydropyrazine

SMILES [?]:

c1ccc(cc1)CS(=O)(=O)N2CC[NH+](CC2)Cc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H21N3O4S/c22-21(23)18-8-4-7-17(13-18)14-19-9-11-20(12-10-19)26(24,25)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,20,3,5,19,21,13,15,12,16,23,17,7,4,18,22,14,11,24,25,26,9,10,8/E:(2,3)(5,6)(9,10)(11,12)(22,23)(24,25)/CRV:21.5,26.6/rA:26nCCCCCCCSOONCCN+CCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₃O₄S+
All Atoms:	48
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-27.295
Area:	579.994
Solvation:	-41.7948
Coulombic:	16.546

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.451
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.22
LogP (Chemaxon):	2.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value