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Chemical ID: 3869712

CCn1c(nnc1SCC(=O)N2CCCC2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

3869712

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)N2CCCC2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C22H31N5O3S2/c1-2-27-21(23-24-22(27)31-17-20(28)25-13-7-8-14-25)18-9-11-19(12-10-18)32(29,30)26-15-5-3-4-6-16-26/h9-12H,2-8,13-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,29,30,28,31,14,15,18,22,19,21,13,16,27,32,9,17,20,10,4,7,5,6,12,26,3,11,24,25,8,23/E:(3,4)(5,6)(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;s14;s12s15;s4;s17;d18;s19;d20;d17s21;s20;d23;d23;s23;s26;s27;s28;s29;s30;s26s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₁N₅O₃S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4768
Area:	695.64
Solvation:	-3.9142
Coulombic:	-35.8327

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	477.645
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.35
LogP (Chemaxon):	2.3

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