ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6606234

COc1ccc(cc1)NC(=O)c2ccc(cc2)NS(=O)(=O)c3ccc4c(c3)OCCO4

Chemical ID:

6606234

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)NC(=O)c2ccc(cc2)NS(=O)(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C22H20N2O6S/c1-28-18-8-6-16(7-9-18)23-22(25)15-2-4-17(5-3-15)24-31(26,27)19-10-11-20-21(14-19)30-13-12-29-20/h2-11,14,24H,12-13H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,13,17,14,16,5,7,4,8,23,24,30,29,27,12,6,15,3,22,25,26,10,9,18,11,20,21,2,31,28,19/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:31.6/rA:31nCOCCCCCCNCOCCCCCCNSOOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;d19;d19;s19;s22;d23;s24;d25;d22s26;s26;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₂O₆S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.87764
Area:	641.688
Solvation:	-6.16455
Coulombic:	-56.0285

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	440.47
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.22
LogP (Chemaxon):	2.73

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