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Chemical ID: 5791520

Cc1ccc(cc1)S(=O)(=O)NC(C)C(=O)NN=Cc2ccccc2[N+](=O)[O-]

Chemical ID:

5791520

Name [?]:

N-[(2-nitrophenyl)methyleneamino]-2-(p-tolylsulfonylamino)propanamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)NC(C)C(=O)NN=Cc2ccccc2[N+](=O)[O-]

InChi [?]:

InChI=1/C17H18N4O5S/c1-12-7-9-15(10-8-12)27(25,26)20-13(2)17(22)19-18-11-14-5-3-4-6-16(14)21(23)24/h3-11,13,20H,1-2H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,13,21,22,20,23,3,7,4,6,18,2,12,19,5,24,14,17,16,11,25,15,26,27,9,10,8/E:(7,8)(9,10)(23,24)(25,26)/CRV:21.5,27.6/rA:27cCCCCCCCSOONCCCONNCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s12;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₄O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	5.29823
Area:	596.202
Solvation:	-9.60681
Coulombic:	-43.1953

Bond Count [?]

All:	28
Single:	17
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	390.415
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.34
LogP (Chemaxon):	3.11

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