ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3869716

CCn1c(nnc1SCC(=O)Nc2nccs2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

3869716

Name [?]:

2-[[5-(4-azepan-1-ylsulfonylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-thiazol-2-yl-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2nccs2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C21H26N6O3S3/c1-2-27-19(24-25-21(27)32-15-18(28)23-20-22-11-14-31-20)16-7-9-17(10-8-16)33(29,30)26-12-5-3-4-6-13-26/h7-11,14H,2-6,12-13,15H2,1H3,(H,22,23,28)

InChi Info:

AuxInfo=1/1/N:1,2,30,31,29,32,19,23,20,22,15,28,33,16,9,18,21,10,4,13,7,14,12,5,6,27,3,11,25,26,17,8,24/E:(3,4)(5,6)(7,8)(9,10)(12,13)(29,30)/CRV:33.6/rA:33nCCNCNNCSCCONCNCCSCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s4;s18;d19;s20;d21;d18s22;s21;d24;d24;s24;s27;s28;s29;s30;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆N₆O₃S₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0952
Area:	723.258
Solvation:	-4.98628
Coulombic:	-44.2112

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	506.668
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.84
LogP (Chemaxon):	3.14

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