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Chemical ID: 7221190

c1ccc2cc(ccc2c1)c3ccnc(n3)SCC(=O)Nc4ccc(c(c4)Cl)OC(F)F

Chemical ID:

7221190

Name [?]:

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[4-(2-naphthyl)pyrimidin-2-yl]sulfanyl-acetamide

SMILES [?]:

c1ccc2cc(ccc2c1)c3ccnc(n3)SCC(=O)Nc4ccc(c(c4)Cl)OC(F)F

InChi [?]:

InChI=1/C23H16ClF2N3O2S/c24-18-12-17(7-8-20(18)31-22(25)26)28-21(30)13-32-23-27-10-9-19(29-23)16-6-5-14-3-1-2-4-15(14)11-16/h1-12,22H,13H2,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,2,10,3,8,7,23,24,12,13,5,27,18,9,4,6,22,26,11,25,19,30,15,28,31,32,14,21,16,20,29,17/E:(25,26)/rA:32nCCCCCCCCCCCCCNCNSCCONCCCCCCClOCFF/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;s11;d12;s13;d14;d11s15;s15;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s25;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆ClF₂N₃O₂S
All Atoms:	48
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8712
Area:	679.498
Solvation:	-5.1163
Coulombic:	-53.0785

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	471.908
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.58
LogP (Chemaxon):	6.21

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