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Chemical ID: 3869706

CCn1c(nnc1SCC(=O)N2CCCCC2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

3869706

Name [?]:

2-[[5-(4-azepan-1-ylsulfonylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-piperidyl)ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCCCC2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C23H33N5O3S2/c1-2-28-22(24-25-23(28)32-18-21(29)26-14-6-5-7-15-26)19-10-12-20(13-11-19)33(30,31)27-16-8-3-4-9-17-27/h10-13H,2-9,14-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,30,31,15,14,16,29,32,19,23,20,22,13,17,28,33,9,18,21,10,4,7,5,6,12,27,3,11,25,26,8,24/E:(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(30,31)/CRV:33.6/rA:33nCCNCNNCSCCONCCCCCCCCCCCSOONCCCCCC/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;s31;s27s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₃N₅O₃S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.047
Area:	713.764
Solvation:	-3.79707
Coulombic:	-36.1485

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	491.672
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.7
LogP (Chemaxon):	2.69

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