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Chemical ID: 4466546

c1cc(ccc1c2cc(nc(n2)SCC(=O)Nc3ccc(cc3Cl)[N+](=O)[O-])C(F)(F)F)F

Chemical ID:

4466546

Name [?]:

N-(2-chloro-4-nitro-phenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-acetamide

SMILES [?]:

c1cc(ccc1c2cc(nc(n2)SCC(=O)Nc3ccc(cc3Cl)[N+](=O)[O-])C(F)(F)F)F

InChi [?]:

InChI=1/C19H11ClF4N4O3S/c20-13-7-12(28(30)31)5-6-14(13)25-17(29)9-32-18-26-15(8-16(27-18)19(22,23)24)10-1-3-11(21)4-2-10/h1-8H,9H2,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,20,19,22,8,14,6,3,21,23,18,7,9,15,11,28,24,32,29,30,31,17,12,10,25,16,26,27,13/E:(1,2)(3,4)(22,23,24)(30,31)/CRV:28.5/rA:32nCCCCCCCCCNCNSCCONCCCCCCClN+OO-CFFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s21;d25;s25;s9;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₁ClF₄N₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.93889
Area:	672.167
Solvation:	-9.86529
Coulombic:	-65.8906

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.828
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.63
LogP (Chemaxon):	5.33

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