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Chemical ID: 6167132

CC1=NN(C(=O)C1=Cc2ccc(o2)c3ccc(cc3Br)[N+](=O)[O-])c4ccc(cc4)S(=O)(=O)N

Chemical ID:

6167132

Name [?]:

4-[4-[[5-(2-bromo-4-nitro-phenyl)-2-furyl]methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzenesulfonamide

SMILES [?]:

CC1=NN(C(=O)C1=Cc2ccc(o2)c3ccc(cc3Br)[N+](=O)[O-])c4ccc(cc4)S(=O)(=O)N

InChi [?]:

InChI=1/C21H15BrN4O6S/c1-12-18(21(27)25(24-12)13-2-6-16(7-3-13)33(23,30)31)11-15-5-9-20(32-15)17-8-4-14(26(28)29)10-19(17)22/h2-11H,1H3,(H2,23,30,31)

InChi Info:

AuxInfo=1/1/N:1,25,29,16,10,26,28,15,11,18,8,2,24,17,9,27,14,7,19,12,5,20,33,3,4,21,6,22,23,31,32,13,30/E:(2,3)(6,7)(28,29)(30,31)/CRV:26.5,33.6/rA:33nCCNNCOCCCCCCOCCCCCCBrN+OO-CCCCCCSOON/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s19;s17;d21;s21;s4;s24;d25;s26;d27;d24s28;s27;d30;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₅BrN₄O₆S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.3659
Area:	683.45
Solvation:	-9.72036
Coulombic:	-49.7287

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	531.337
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.44
LogP (Chemaxon):	3.87

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value