ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5644314

Cc1cc(c(c(c1)C)S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)Nc4ccccc4OC)C

Chemical ID:

5644314

Name [?]:

N-(2-methoxyphenyl)-2-[3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-acetamide

SMILES [?]:

Cc1cc(c(c(c1)C)S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)Nc4ccccc4OC)C

InChi [?]:

InChI=1/C26H27N3O5S/c1-16-13-17(2)25(18(3)14-16)35(32,33)29-21-11-7-5-9-19(21)28-26(31)22(29)15-24(30)27-20-10-6-8-12-23(20)34-4/h5-14,22H,15H2,1-4H3,(H,27,30)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,8,35,34,16,29,15,30,17,28,14,31,7,3,23,2,6,4,18,27,13,22,32,24,5,20,26,19,12,25,21,10,11,33,9/E:(2,3)(13,14)(17,18)(32,33)/CRV:35.6/rA:35cCCCCCCCCSOONCCCCCCNCOCCCONCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;d9;s9;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s12s20;s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	11.1255
Area:	617.595
Solvation:	-4.31435
Coulombic:	-57.8702

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	493.576
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.8
LogP (Chemaxon):	4.5

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