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Chemical ID: 5812659

c1ccc(c(c1)NC(=O)c2ccc(cc2)C(F)(F)F)NS(=O)(=O)c3ccc4c(c3)OCCO4

Chemical ID:

5812659

Name [?]:

N-[2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylsulfonylamino)phenyl]-4-(trifluoromethyl)benzamide

SMILES [?]:

c1ccc(c(c1)NC(=O)c2ccc(cc2)C(F)(F)F)NS(=O)(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C22H17F3N2O5S/c23-22(24,25)15-7-5-14(6-8-15)21(28)26-17-3-1-2-4-18(17)27-33(29,30)16-9-10-19-20(13-16)32-12-11-31-19/h1-10,13,27H,11-12H2,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,11,15,12,14,25,26,32,31,29,10,13,24,5,4,27,28,8,16,17,18,19,7,20,9,22,23,33,30,21/E:(5,6)(7,8)(23,24,25)(29,30)/CRV:33.6/rA:33nCCCCCCNCOCCCCCCCFFFNSOOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;s16;s16;s16;s4;s20;d21;d21;s21;s24;d25;s26;d27;d24s28;s28;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇F₃N₂O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6957
Area:	641.598
Solvation:	-5.34425
Coulombic:	-68.8077

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	478.442
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.23
LogP (Chemaxon):	3.86

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