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Chemical ID: 6513807

CC1=NN(C(=O)C1=Cc2ccc(o2)c3cccc(c3)C(=O)OC)c4ccc(cc4)S(=O)(=O)N

Chemical ID:

6513807

Name [?]:

methyl 3-[5-[[3-methyl-5-oxo-1-(4-sulfamoylphenyl)-pyrazol-4-ylidene]methyl]-2-furyl]benzoate

SMILES [?]:

CC1=NN(C(=O)C1=Cc2ccc(o2)c3cccc(c3)C(=O)OC)c4ccc(cc4)S(=O)(=O)N

InChi [?]:

InChI=1/C23H19N3O6S/c1-14-20(22(27)26(25-14)17-6-9-19(10-7-17)33(24,29)30)13-18-8-11-21(32-18)15-4-3-5-16(12-15)23(28)31-2/h3-13H,1-2H3,(H2,24,29,30)

InChi Info:

AuxInfo=1/1/N:1,23,16,15,17,25,29,10,26,28,11,19,8,2,14,18,24,9,27,7,12,5,20,33,3,4,6,21,31,32,22,13,30/E:(6,7)(9,10)(29,30)/CRV:33.6/rA:33nCCNNCOCCCCCCOCCCCCCCOOCCCCCCCSOON/rB:s1;d2;s3;s4;d5;s2s5;w7;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s22;s4;s24;d25;s26;d27;d24s28;s27;d30;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₆S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3425
Area:	684.134
Solvation:	-4.7608
Coulombic:	-59.4841

Bond Count [?]

All:	36
Single:	22
Double:	14
Rotors:	6
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	465.48
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.81
LogP (Chemaxon):	2.67

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