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Chemical ID: 4247901

CC(C)C(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CSc3ccc(cc3)Cl

Chemical ID:

4247901

Name [?]:

2-(4-chlorophenyl)sulfanyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-acetamide

SMILES [?]:

CC(C)C(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CSc3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H26ClN3O2S/c1-16(2)22(28)26-13-11-25(12-14-26)19-7-5-18(6-8-19)24-21(27)15-29-20-9-3-17(23)4-10-20/h3-10,16H,11-15H2,1-2H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,3,25,27,14,16,13,17,24,28,8,10,7,11,21,2,26,15,12,23,19,4,29,18,9,6,20,5,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCONCCNCCCCCCCCNCOCSCCCCCCCl/rB:s1;s2;s2;d4;s4;s6;s7;s8;s9;s6s10;s9;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆ClN₃O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1265
Area:	673.249
Solvation:	-4.7047
Coulombic:	-43.2918

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	431.98
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.05
LogP (Chemaxon):	4.54

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value