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Chemical ID: 6854368

COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)Nc3nc(cs3)c4ccc[nH+]c4

Chemical ID:

6854368

Name [?]:

N-(2,6-dimethoxypyrimidin-4-yl)-4-[4-(1H-pyridin-5-yl)thiazol-2-yl]amino-benzenesulfonamide

SMILES [?]:

COc1cc(nc(n1)OC)NS(=O)(=O)c2ccc(cc2)Nc3nc(cs3)c4ccc[nH+]c4

InChi [?]:

InChI=1/C20H18N6O4S2/c1-29-18-10-17(24-19(25-18)30-2)26-32(27,28)15-7-5-14(6-8-15)22-20-23-16(12-31-20)13-4-3-9-21-11-13/h3-12H,1-2H3,(H,22,23)(H,24,25,26)/p+1

InChi Info:

AuxInfo=1/1/N:1,10,29,28,17,19,16,20,30,4,32,25,27,18,15,24,5,3,7,22,31,21,23,6,8,11,13,14,2,9,26,12/E:(5,6)(7,8)(27,28)/CRV:32.6/rA:32nCOCCCNCNOCNSOOCCCCCCNCNCCSCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;d12;s12;s15;d16;s17;d18;d15s19;s18;s21;d22;s23;d24;s22s25;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₉N₆O₄S₂₊
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.0479
Area:	655.534
Solvation:	-38.4362
Coulombic:	-47.5834

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.535
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.23
LogP (Chemaxon):	1.56

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