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Chemical ID: 5403656

CN(CC(=O)NN=Cc1cc(ccc1Cl)[N+](=O)[O-])S(=O)(=O)c2ccc3ccccc3c2

Chemical ID:

5403656

Name [?]:

N-[(2-chloro-5-nitro-phenyl)methyleneamino]-2-(methyl-(2-naphthylsulfonyl)amino)-acetamide

SMILES [?]:

CN(CC(=O)NN=Cc1cc(ccc1Cl)[N+](=O)[O-])S(=O)(=O)c2ccc3ccccc3c2

InChi [?]:

InChI=1/C20H17ClN4O5S/c1-24(31(29,30)18-8-6-14-4-2-3-5-15(14)11-18)13-20(26)23-22-12-16-10-17(25(27)28)7-9-19(16)21/h2-12H,13H2,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,27,28,26,29,24,12,23,13,10,31,8,3,25,30,9,11,22,14,4,15,7,6,2,16,5,17,18,20,21,19/E:(27,28)(29,30)/CRV:25.5,31.6/rA:31cCNCCONNCCCCCCCClN+OO-SOOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s14;s11;d16;s16;s2;d19;d19;s19;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClN₄O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	5.1439
Area:	659.819
Solvation:	-11.3516
Coulombic:	-35.9163

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	460.892
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.51
LogP (Chemaxon):	3.87

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