ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6460013

Cc1ccc(cc1C)N2C(=O)C(=Cc3ccc(o3)c4ccc(cc4)S(=O)(=O)Nc5nccs5)C(=O)N2

Chemical ID:

6460013

Name [?]:

4-[5-[[1-(3,4-dimethylphenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-furyl]-N-thiazol-2-yl-benzenesulfonamide

SMILES [?]:

Cc1ccc(cc1C)N2C(=O)C(=Cc3ccc(o3)c4ccc(cc4)S(=O)(=O)Nc5nccs5)C(=O)N2

InChi [?]:

InChI=1/C25H20N4O5S2/c1-15-3-6-18(13-16(15)2)29-24(31)21(23(30)27-29)14-19-7-10-22(34-19)17-4-8-20(9-5-17)36(32,33)28-25-26-11-12-35-25/h3-14H,1-2H3,(H,26,28)(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,8,3,20,24,4,15,21,23,16,31,32,6,13,2,7,19,5,14,22,12,17,34,10,29,30,36,28,9,35,11,26,27,18,33,25/E:(4,5)(8,9)(32,33)/CRV:36.6/rA:36nCCCCCCCCNCOCCCCCCOCCCCCCSOONCNCCSCON/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;d25;d25;s25;s28;d29;s30;d31;s29s32;s12;d34;s9s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀N₄O₅S₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7774
Area:	720.959
Solvation:	-5.24661
Coulombic:	-56.5525

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	520.582
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.44
LogP (Chemaxon):	1.19

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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