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Chemical ID: 3869709

CCn1c(nnc1SCC(=O)N2CCCCC2C)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

3869709

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCCCC2C)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C24H35N5O3S2/c1-3-28-23(25-26-24(28)33-18-22(30)29-17-9-6-10-19(29)2)20-11-13-21(14-12-20)34(31,32)27-15-7-4-5-8-16-27/h11-14,19H,3-10,15-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,2,31,32,15,30,33,14,16,20,24,21,23,29,34,13,9,17,19,22,10,4,7,5,6,28,3,12,11,26,27,8,25/E:(4,5)(7,8)(11,12)(13,14)(15,16)(31,32)/CRV:34.6/rA:34cCCNCNNCSCCONCCCCCCCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;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:	1

ZAP Information [?]

Total:	14.4027
Area:	722.693
Solvation:	-3.66459
Coulombic:	-36.3116

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:	5.16
LogP (Chemaxon):	3.11

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