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Chemical ID: 4266527

COc1c(nccn1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)c3ccco3

Chemical ID:

4266527

Name [?]:

N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]thiocarbamoyl]furan-2-carboxamide

SMILES [?]:

COc1c(nccn1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)c3ccco3

InChi [?]:

InChI=1/C17H15N5O5S2/c1-26-16-14(18-8-9-19-16)22-29(24,25)12-6-4-11(5-7-12)20-17(28)21-15(23)13-3-2-10-27-13/h2-10H,1H3,(H,18,22)(H2,20,21,23,28)

InChi Info:

AuxInfo=1/1/N:1,27,26,15,17,14,18,6,7,28,16,13,25,4,23,3,20,5,8,19,22,9,24,11,12,2,29,21,10/E:(4,5)(6,7)(24,25)/CRV:29.6/rA:29nCOCCNCCNNSOOCCCCCCNCSNCOCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s4;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s23;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅N₅O₅S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6047
Area:	613.493
Solvation:	-4.73262
Coulombic:	-73.0336

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	433.464
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	2.19
LogP (Chemaxon):	1.59

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