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Chemical ID: 7135110

CCOc1ccccc1C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)OC

Chemical ID:

7135110

Name [?]:

1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-2,3,5,6-tetrahydropyrazine

SMILES [?]:

CCOc1ccccc1C[NH+]2CCN(CC2)S(=O)(=O)c3ccc(cc3)OC

InChi [?]:

InChI=1/C20H26N2O4S/c1-3-26-20-7-5-4-6-17(20)16-21-12-14-22(15-13-21)27(23,24)19-10-8-18(25-2)9-11-19/h4-11H,3,12-16H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,27,2,7,6,8,5,22,24,21,25,12,16,13,15,10,9,23,20,4,11,14,18,19,26,3,17/E:(8,9)(10,11)(12,13)(14,15)(23,24)/CRV:27.6/rA:27nCCOCCCCCCCN+CCNCCSOOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s11s15;s14;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇N₂O₄S+
All Atoms:	54
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-17.518
Area:	599.728
Solvation:	-32.5112
Coulombic:	6.55387

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	391.505
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.72
LogP (Chemaxon):	2.59

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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