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Chemical ID: 3869711

CCn1c(nnc1SCC(=O)N(CC)CC)c2ccc(cc2)S(=O)(=O)N3CCCCCC3

Chemical ID:

3869711

Name [?]:

2-[[5-(4-azepan-1-ylsulfonylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethyl-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)N(CC)CC)c2ccc(cc2)S(=O)(=O)N3CCCCCC3

InChi [?]:

InChI=1/C22H33N5O3S2/c1-4-25(5-2)20(28)17-31-22-24-23-21(27(22)6-3)18-11-13-19(14-12-18)32(29,30)26-15-9-7-8-10-16-26/h11-14H,4-10,15-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:14,16,1,13,15,2,29,30,28,31,18,22,19,21,27,32,9,17,20,10,4,7,5,6,12,26,3,11,24,25,8,23/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(29,30)/CRV:32.6/rA:32nCCNCNNCSCCONCCCCCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;s12;s15;s4;s17;d18;s19;d20;d17s21;s20;d23;d23;s23;s26;s27;s28;s29;s30;s26s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₃N₅O₃S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0701
Area:	713.143
Solvation:	-3.75844
Coulombic:	-36.2136

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	479.661
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.69
LogP (Chemaxon):	2.66

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