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Chemical ID: 7074211

c1cc(cc(c1)O)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCCC4

Chemical ID:

7074211

Name [?]:

3-[[4-(3-azepan-1-ylsulfonylphenyl)thiazol-2-yl]aminoiminomethyl]phenol

SMILES [?]:

c1cc(cc(c1)O)C=NNc2nc(cs2)c3cccc(c3)S(=O)(=O)N4CCCCCC4

InChi [?]:

InChI=1/C22H24N4O3S2/c27-19-9-5-7-17(13-19)15-23-25-22-24-21(16-30-22)18-8-6-10-20(14-18)31(28,29)26-11-3-1-2-4-12-26/h5-10,13-16,27H,1-4,11-12H2,(H,24,25)

InChi Info:

AuxInfo=1/1/N:28,29,27,30,1,18,2,17,6,19,26,31,4,21,8,14,3,16,5,20,13,11,9,12,10,25,7,23,24,15,22/E:(1,2)(3,4)(11,12)(28,29)/CRV:31.6/rA:31nCCCCCCOCNNCNCCSCCCCCCSOONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s20;d22;d22;s22;s25;s26;s27;s28;s29;s25s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₃S₂
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6708
Area:	675.91
Solvation:	-4.22699
Coulombic:	-40.6866

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	456.583
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.08
LogP (Chemaxon):	5.11

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

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Chemical Mix	Source	External ID	Descriptor	Value