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Chemical ID: 5929153

CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)OS(=O)(=O)c4ccc(cc4)OC

Chemical ID:

5929153

Name [?]:

ethyl 2-[[4-chloro-8-[4-(4-methoxyphenyl)sulfonyloxyphenyl]-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate

SMILES [?]:

CCOC(=O)CNc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)OS(=O)(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C24H22ClN3O6S/c1-3-33-22(29)14-26-24-23(27-21-13-6-17(25)15-28(21)24)16-4-7-19(8-5-16)34-35(30,31)20-11-9-18(32-2)10-12-20/h4-13,15,26H,3,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,35,2,19,23,15,20,22,30,32,29,33,16,6,13,18,14,31,21,28,11,4,9,8,17,7,10,12,5,26,27,34,3,24,25/E:(4,5)(7,8)(9,10)(11,12)(30,31)/CRV:35.6/rA:35nCCOCOCNCCNCNCCCCClCCCCCCOSOOCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;s24;d25;d25;s25;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂ClN₃O₆S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6628
Area:	731.825
Solvation:	-5.63282
Coulombic:	-58.2751

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.967
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.62
LogP (Chemaxon):	4.33

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value