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Chemical ID: 3869704

CCn1c(nnc1SCC(=O)NCc2ccco2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

3869704

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)NCc2ccco2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C23H29N5O4S2/c1-2-28-22(25-26-23(28)33-17-21(29)24-16-19-8-7-15-32-19)18-9-11-20(12-10-18)34(30,31)27-13-5-3-4-6-14-27/h7-12,15H,2-6,13-14,16-17H2,1H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,2,31,32,30,33,16,15,20,24,21,23,29,34,17,13,9,19,14,22,10,4,7,12,5,6,28,3,11,26,27,18,8,25/E:(3,4)(5,6)(9,10)(11,12)(13,14)(30,31)/CRV:34.6/rA:34nCCNCNNCSCCONCCCCCOCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s4;s19;d20;s21;d22;d19s23;s22;d25;d25;s25;s28;s29;s30;s31;s32;s28s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉N₅O₄S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.507
Area:	741.65
Solvation:	-5.03429
Coulombic:	-47.0631

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	503.64
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.11
LogP (Chemaxon):	2.45

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