ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7682457

CC(c1ccc(cc1)n2ccnc2)NS(=O)(=O)c3ccc(c4c3cccc4)OC

Chemical ID:

7682457

Name [?]:

None

SMILES [?]:

CC(c1ccc(cc1)n2ccnc2)NS(=O)(=O)c3ccc(c4c3cccc4)OC

InChi [?]:

InChI=1/C22H21N3O3S/c1-16(17-7-9-18(10-8-17)25-14-13-23-15-25)24-29(26,27)22-12-11-21(28-2)19-5-3-4-6-20(19)22/h3-16,24H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,26,25,27,24,4,8,5,7,20,19,11,10,13,2,3,6,22,23,21,18,12,14,9,16,17,28,15/E:(7,8)(9,10)(26,27)/CRV:29.6/rA:29cCCCCCCCCNCCNCNSOOCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s2;s14;d15;d15;s15;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s21;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₃S
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	None

ZAP Information [?]

Total:	10.3758
Area:	604.445
Solvation:	-4.7353
Coulombic:	-30.6608

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.1
LogP (Chemaxon):	None

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