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Chemical ID: 5682716

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(=O)NN=Cc3ccccc3N(=O)=O

Chemical ID:

5682716

Name [?]:

N-[(2-nitrophenyl)methyleneamino]-2-[4-(p-tolylsulfonyl)piperazin-1-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(=O)NN=Cc3ccccc3N(=O)=O

InChi [?]:

InChI=1/C20H23N5O5S/c1-16-6-8-18(9-7-16)31(29,30)24-12-10-23(11-13-24)15-20(26)22-21-14-17-4-2-3-5-19(17)25(27)28/h2-9,14H,10-13,15H2,1H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,25,26,24,27,3,7,4,6,13,15,12,16,22,17,2,23,5,28,18,21,20,14,11,29,19,30,31,9,10,8/E:(6,7)(8,9)(10,11)(12,13)(27,28)(29,30)/CRV:25.5,31.6/rA:31nCCCCCCCSOONCCNCCCCONNCCCCCCCNOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s28;d29;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₅O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.39084
Area:	667.252
Solvation:	-10.2905
Coulombic:	-42.8181

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.493
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.82
LogP (Chemaxon):	2.62

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

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Chemical Mix	Source	External ID	Descriptor	Value