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Chemical ID: 5741395

COc1ccc(cc1)N(CC(=O)NN=Cc2cccc(c2)N(=O)=O)S(=O)(=O)c3ccccc3

Chemical ID:

5741395

Name [?]:

2-[(4-methoxyphenyl)-phenylsulfonyl-amino]-N-[(3-nitrophenyl)methyleneamino]acetamide

SMILES [?]:

COc1ccc(cc1)N(CC(=O)NN=Cc2cccc(c2)N(=O)=O)S(=O)(=O)c3ccccc3

InChi [?]:

InChI=1/C22H20N4O6S/c1-32-20-12-10-18(11-13-20)25(33(30,31)21-8-3-2-4-9-21)16-22(27)24-23-15-17-6-5-7-19(14-17)26(28)29/h2-15H,16H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,18,17,19,29,33,5,7,4,8,21,15,10,16,6,20,3,28,11,14,13,9,22,12,23,24,26,27,2,25/E:(3,4)(8,9)(10,11)(12,13)(28,29)(30,31)/CRV:26.5,33.6/rA:33cCOCCCCCCNCCONNCCCCCCCNOOSOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;d22;d22;s9;d25;d25;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₄O₆S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	4.39904
Area:	690.973
Solvation:	-12.8753
Coulombic:	-43.5277

Bond Count [?]

All:	35
Single:	20
Double:	15
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.484
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.82
LogP (Chemaxon):	3.78

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