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Chemical ID: 7074171

CCOC(=O)C1CCN(CC1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4ccc(cc4)C

Chemical ID:

7074171

Name [?]:

ethyl 1-[3-[2-(p-tolylmethyleneaminoamino)thiazol-4-yl]phenyl]sulfonylpiperidine-4-carboxylate

SMILES [?]:

CCOC(=O)C1CCN(CC1)S(=O)(=O)c2cccc(c2)c3csc(n3)NN=Cc4ccc(cc4)C

InChi [?]:

InChI=1/C25H28N4O4S2/c1-3-33-24(30)20-11-13-29(14-12-20)35(31,32)22-6-4-5-21(15-22)23-17-34-25(27-23)28-26-16-19-9-7-18(2)8-10-19/h4-10,15-17,20H,3,11-14H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,35,2,17,18,16,31,33,30,34,7,11,8,10,20,28,22,32,29,6,19,15,21,4,24,27,25,26,9,5,13,14,3,23,12/E:(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:35.6/rA:35nCCOCOCCCNCCSOOCCCCCCCCSCNNNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;d12;s12;s15;d16;s17;d18;d15s19;s19;d21;s22;s23;s21d24;s24;s26;w27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₄O₄S₂
All Atoms:	63
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.6694
Area:	776.052
Solvation:	-4.73188
Coulombic:	-42.6976

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	512.646
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.36
LogP (Chemaxon):	5.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value