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Chemical ID: 7219060

Cn1cc(cn1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7219060

Name [?]:

1-(1-methylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonyl-piperazine

SMILES [?]:

Cn1cc(cn1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C14H17N5O6S2/c1-16-11-14(10-15-16)27(24,25)18-8-6-17(7-9-18)26(22,23)13-4-2-12(3-5-13)19(20)21/h2-5,10-11H,6-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,21,23,20,24,12,14,11,15,5,3,22,19,4,6,2,13,10,25,26,27,17,18,8,9,16,7/E:(2,3)(4,5)(6,7)(8,9)(20,21)(22,23)(24,25)/CRV:19.5,26.6,27.6/rA:27nCNCCCNSOONCCNCCSOOCCCCCCN+OO-/rB:s1;s2;d3;s4;s2d5;s4;d7;d7;s7;s10;s11;s12;s13;s10s14;s13;d16;d16;s16;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇N₅O₆S₂
All Atoms:	44
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	4.4487
Area:	585.268
Solvation:	-10.183
Coulombic:	-27.1657

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	415.447
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	0.06
LogP (Chemaxon):	0.22

Name Annotations

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

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