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Chemical ID: 7027106

CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)NN=Cc3ccc(cc3)N(C)C

Chemical ID:

7027106

Name [?]:

4-[2-[(4-dimethylaminophenyl)methyleneaminoamino]thiazol-4-yl]-N,N-diethyl-benzenesulfonamide

SMILES [?]:

CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(n2)NN=Cc3ccc(cc3)N(C)C

InChi [?]:

InChI=1/C22H27N5O2S2/c1-5-27(6-2)31(28,29)20-13-9-18(10-14-20)21-16-30-22(24-21)25-23-15-17-7-11-19(12-8-17)26(3)4/h7-16H,5-6H2,1-4H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,5,30,31,2,4,24,28,11,13,25,27,10,14,22,16,23,12,26,9,15,18,21,19,20,29,3,7,8,17,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/CRV:31.6/rA:31nCCNCCSOOCCCCCCCCSCNNNCCCCCCCNCC/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;d15;s16;s17;s15d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s26;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇N₅O₂S₂
All Atoms:	58
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7569
Area:	711.109
Solvation:	-4.0208
Coulombic:	-30.6129

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	457.614
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.32
LogP (Chemaxon):	5.22

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