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Chemical ID: 5366848

c1cc(ccc1NC(=O)CSc2ccc(cc2)Cl)N3CCN(CC3)C4CCCCC4

Chemical ID:

5366848

Name [?]:

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

SMILES [?]:

c1cc(ccc1NC(=O)CSc2ccc(cc2)Cl)N3CCN(CC3)C4CCCCC4

InChi [?]:

InChI=1/C24H30ClN3OS/c25-19-6-12-23(13-7-19)30-18-24(29)26-20-8-10-22(11-9-20)28-16-14-27(15-17-28)21-4-2-1-3-5-21/h6-13,21H,1-5,14-18H2,(H,26,29)

InChi Info:

AuxInfo=1/1/N:28,27,29,26,30,14,16,1,5,2,4,13,17,21,23,20,24,10,15,6,25,3,12,8,18,7,22,19,9,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:30nCCCCCCNCOCSCCCCCCClNCCNCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s3;s19;s20;s21;s22;s19s23;s22;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₀ClN₃OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3651
Area:	686.145
Solvation:	-3.78852
Coulombic:	-33.3242

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	444.033
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.54
LogP (Chemaxon):	5.63

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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