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Chemical ID: 5658405

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(=O)NN=Cc3cc(ccc3Cl)N(=O)=O

Chemical ID:

5658405

Name [?]:

N-[(2-chloro-5-nitro-phenyl)methyleneamino]-2-[4-(p-tolylsulfonyl)piperazin-1-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(=O)NN=Cc3cc(ccc3Cl)N(=O)=O

InChi [?]:

InChI=1/C20H22ClN5O5S/c1-15-2-5-18(6-3-15)32(30,31)25-10-8-24(9-11-25)14-20(27)23-22-13-16-12-17(26(28)29)4-7-19(16)21/h2-7,12-13H,8-11,14H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,3,7,26,4,6,27,13,15,12,16,24,22,17,2,23,25,5,28,18,29,21,20,14,11,30,19,31,32,9,10,8/E:(2,3)(5,6)(8,9)(10,11)(28,29)(30,31)/CRV:26.5,32.6/rA:32nCCCCCCCSOONCCNCCCCONNCCCCCCCClNOO/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;s25;d30;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂ClN₅O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.37592
Area:	693.76
Solvation:	-10.9681
Coulombic:	-40.7523

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	479.938
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.44
LogP (Chemaxon):	3.14

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