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Chemical ID: 3850154

CCn1c(nnc1SCC(=O)N2CCOCC2)c3ccc(cc3)S(=O)(=O)N4CCCCC4

Chemical ID:

3850154

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCOCC2)c3ccc(cc3)S(=O)(=O)N4CCCCC4

InChi [?]:

InChI=1/C21H29N5O4S2/c1-2-26-20(22-23-21(26)31-16-19(27)24-12-14-30-15-13-24)17-6-8-18(9-7-17)32(28,29)25-10-4-3-5-11-25/h6-9H,2-5,10-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,30,29,31,19,23,20,22,28,32,13,17,14,16,9,18,21,10,4,7,5,6,12,27,3,11,25,26,15,8,24/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(28,29)/CRV:32.6/rA:32nCCNCNNCSCCONCCOCCCCCCCCSOONCCCCC/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:	C₂₁H₂₉N₅O₄S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1244
Area:	698.114
Solvation:	-5.32842
Coulombic:	-43.191

Bond Count [?]

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

Chemical Properties

Molecular Weight:	479.618
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.08
LogP (Chemaxon):	1.23

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