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Chemical ID: 4549180

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

Chemical ID:

4549180

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C21H24ClN3O2S/c1-2-21(27)25-13-11-24(12-14-25)18-7-5-17(6-8-18)23-20(26)15-28-19-9-3-16(22)4-10-19/h3-10H,2,11-15H2,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,2,24,26,13,15,12,16,23,27,7,9,6,10,20,25,14,11,22,18,3,28,17,8,5,19,4,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:28nCCCONCCNCCCCCCCCNCOCSCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s8;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄ClN₃O₂S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6619
Area:	657.389
Solvation:	-4.7728
Coulombic:	-42.6134

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	417.953
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.75
LogP (Chemaxon):	3.98

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

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

Chemical Mix	Source	External ID	Descriptor	Value