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Chemical ID: 3849655

CCn1c(nnc1SCC(=O)N2CCOCC2)c3ccc(cc3)S(=O)(=O)N4CCOCC4

Chemical ID:

3849655

Name [?]:

2-[[4-ethyl-5-(4-morpholinosulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholino-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCOCC2)c3ccc(cc3)S(=O)(=O)N4CCOCC4

InChi [?]:

InChI=1/C20H27N5O5S2/c1-2-25-19(21-22-20(25)31-15-18(26)23-7-11-29-12-8-23)16-3-5-17(6-4-16)32(27,28)24-9-13-30-14-10-24/h3-6H,2,7-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,19,23,20,22,13,17,28,32,14,16,29,31,9,18,21,10,4,7,5,6,12,27,3,11,25,26,15,30,8,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)/CRV:32.6/rA:32nCCNCNNCSCCONCCOCCCCCCCCSOONCCOCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s4;s18;d19;s20;d21;d18s22;s21;d24;d24;s24;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇N₅O₅S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.833
Area:	695.664
Solvation:	-6.55858
Coulombic:	-50.7606

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	481.591
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	1.82
LogP (Chemaxon):	0.17

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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