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Chemical ID: 4812713

c1ccc(c(c1)C=NNC(=O)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)Br)[N+](=O)[O-]

Chemical ID:

4812713

Name [?]:

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-nitrophenyl)methyleneamino]acetamide

SMILES [?]:

c1ccc(c(c1)C=NNC(=O)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)Br)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H20BrN5O5S/c20-16-5-7-17(8-6-16)31(29,30)24-11-9-23(10-12-24)14-19(26)22-21-13-15-3-1-2-4-18(15)25(27)28/h1-8,13H,9-12,14H2,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,24,26,23,27,14,18,15,17,7,12,5,25,22,4,10,28,8,9,13,16,29,11,30,31,20,21,19/E:(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)/CRV:25.5,31.6/rA:31nCCCCCCCNNCOCNCCNCCSOOCCCCCCBrN+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s16;d19;d19;s19;s22;d23;s24;d25;d22s26;s25;s4;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀BrN₅O₅S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.95337
Area:	669.379
Solvation:	-10.7811
Coulombic:	-42.1152

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	510.363
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.06
LogP (Chemaxon):	2.94

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