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Chemical ID: 7027074

CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3csc(n3)NN=Cc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7027074

Name [?]:

4-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]-N-[(4-nitrophenyl)methyleneamino]thiazol-2-amine

SMILES [?]:

CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3csc(n3)NN=Cc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H23N5O4S2/c1-16-10-12-26(13-11-16)33(30,31)20-8-4-18(5-9-20)21-15-32-22(24-21)25-23-14-17-2-6-19(7-3-17)27(28)29/h2-9,14-16H,10-13H2,1H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,26,30,13,15,27,29,12,16,3,7,4,6,24,18,2,25,14,28,11,17,20,23,21,22,5,31,32,33,9,10,19,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)(30,31)/CRV:27.5,33.6/rA:33nCCCCNCCSOOCCCCCCCCSCNNNCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;d8;s8;s11;d12;s13;d14;d11s15;s14;d17;s18;s19;s17d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₄S₂
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.04235
Area:	728.53
Solvation:	-9.17091
Coulombic:	-35.5628

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	485.581
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.41
LogP (Chemaxon):	5.28

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