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Chemical ID: 3869707

CCn1c(nnc1SCC(=O)N2CCC(CC2)C)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

3869707

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCC(CC2)C)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C24H35N5O3S2/c1-3-29-23(25-26-24(29)33-18-22(30)27-16-12-19(2)13-17-27)20-8-10-21(11-9-20)34(31,32)28-14-6-4-5-7-15-28/h8-11,19H,3-7,12-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,31,32,30,33,20,24,21,23,14,16,29,34,13,17,9,15,19,22,10,4,7,5,6,12,28,3,11,26,27,8,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(31,32)/CRV:34.6/rA:34nCCNCNNCSCCONCCCCCCCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s4;s19;d20;s21;d22;d19s23;s22;d25;d25;s25;s28;s29;s30;s31;s32;s28s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₅N₅O₃S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.5362
Area:	734.015
Solvation:	-3.81415
Coulombic:	-36.4508

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	505.699
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.21
LogP (Chemaxon):	3.02

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value