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Chemical ID: 6629737

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)CNS(=O)(=O)c3ccccc3

Chemical ID:

6629737

Name [?]:

[4-[[2-(benzenesulfonamido)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)CNS(=O)(=O)c3ccccc3

InChi [?]:

InChI=1/C26H27N3O7S/c1-3-34-21-13-11-20(12-14-21)26(31)36-23-15-10-19(16-24(23)35-4-2)17-27-29-25(30)18-28-37(32,33)22-8-6-5-7-9-22/h5-17,28H,3-4,18H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,21,2,20,35,34,36,33,37,15,6,8,5,9,14,17,22,27,16,7,4,32,13,18,25,10,23,28,24,26,11,30,31,3,19,12,29/E:(6,7)(8,9)(11,12)(13,14)(32,33)/CRV:37.6/rA:37nCCOCCCCCCCOOCCCCCCOCCCNNCOCNSOOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s28;d29;d29;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₇S
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2267
Area:	808.787
Solvation:	-7.99295
Coulombic:	-65.3658

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	525.575
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.52
LogP (Chemaxon):	3.56

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