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Chemical ID: 7027061

COc1ccc(cc1)C=NNc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

Chemical ID:

7027061

Name [?]:

4-(4-azepan-1-ylsulfonylphenyl)-N-[(4-methoxyphenyl)methyleneamino]thiazol-2-amine

SMILES [?]:

COc1ccc(cc1)C=NNc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C23H26N4O3S2/c1-30-20-10-6-18(7-11-20)16-24-26-23-25-22(17-31-23)19-8-12-21(13-9-19)32(28,29)27-14-4-2-3-5-15-27/h6-13,16-17H,2-5,14-15H2,1H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,29,30,28,31,5,7,18,22,4,8,19,21,27,32,9,15,6,17,3,20,14,12,10,13,11,26,24,25,2,16,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(28,29)/CRV:32.6/rA:32nCOCCCCCCCNNCNCCSCCCCCCSOONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;d23;d23;s23;s26;s27;s28;s29;s30;s26s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₃S₂
All Atoms:	58
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7275
Area:	695.197
Solvation:	-4.65243
Coulombic:	-31.9407

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.61
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.4
LogP (Chemaxon):	5.14

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