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Chemical ID: 3869710

CCn1c(nnc1SCC(=O)N2C(CCCC2C)C)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

3869710

Name [?]:

2-[[5-(4-azepan-1-ylsulfonylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethyl-1-piperidyl)-ethanone

SMILES [?]:

CCn1c(nnc1SCC(=O)N2C(CCCC2C)C)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C25H37N5O3S2/c1-4-29-24(26-27-25(29)34-18-23(31)30-19(2)10-9-11-20(30)3)21-12-14-22(15-13-21)35(32,33)28-16-7-5-6-8-17-28/h12-15,19-20H,4-11,16-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,19,2,32,33,31,34,15,16,14,21,25,22,24,30,35,9,17,13,20,23,10,4,7,5,6,29,3,12,11,27,28,8,26/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(19,20)(32,33)/CRV:35.6/rA:35cCCNCNNCSCCONCCCCCCCCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;s13;s4;s20;d21;s22;d23;d20s24;s23;d26;d26;s26;s29;s30;s31;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₇N₅O₃S₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	14.7748
Area:	734.276
Solvation:	-3.58214
Coulombic:	-36.5816

Bond Count [?]

All:	38
Single:	30
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	519.725
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.62
LogP (Chemaxon):	3.52

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