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Chemical ID: 4503697

Chemical ID:

4503697

Name [?]:

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

SMILES [?]:

CN1CCN(CC1)c2ccccc2NC(=O)CSc3ccc(cc3)Cl

InChi [?]:

InChI=1/C19H22ClN3OS/c1-22-10-12-23(13-11-22)18-5-3-2-4-17(18)21-19(24)14-25-16-8-6-15(20)7-9-16/h2-9H,10-14H2,1H3,(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,11,10,12,9,21,23,20,24,3,7,4,6,17,22,19,13,8,15,25,14,2,5,16,18/E:(6,7)(8,9)(10,11)(12,13)/rA:25nCNCCNCCCCCCCCNCOCSCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂ClN₃OS
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5039
Area:	594.947
Solvation:	-3.3698
Coulombic:	-33.5338

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	375.916
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.71
LogP (Chemaxon):	4.04

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