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Chemical ID: 5104975

Cc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)CC(=O)NN=Cc3ccc(c(c3)[N+](=O)[O-])OC

Chemical ID:

5104975

Name [?]:

2-(benzyl-(p-tolylsulfonyl)amino)-N-[(4-methoxy-3-nitro-phenyl)methyleneamino]acetamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)CC(=O)NN=Cc3ccc(c(c3)[N+](=O)[O-])OC

InChi [?]:

InChI=1/C24H24N4O6S/c1-18-8-11-21(12-9-18)35(32,33)27(16-19-6-4-3-5-7-19)17-24(29)26-25-15-20-10-13-23(34-2)22(14-20)28(30)31/h3-15H,16-17H2,1-2H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,35,16,15,17,14,18,3,7,26,4,6,27,30,24,12,19,2,13,25,5,29,28,20,23,22,11,31,21,32,33,9,10,34,8/E:(4,5)(6,7)(8,9)(11,12)(30,31)(32,33)/CRV:28.5,35.6/rA:35cCCCCCCCSOONCCCCCCCCCONNCCCCCCCN+OO-OC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₄O₆S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	4.21776
Area:	719.428
Solvation:	-13.7679
Coulombic:	-43.4257

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	496.537
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.68
LogP (Chemaxon):	4.34

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