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Chemical ID: 4792908

COc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)N3CCC4(CCCCC4C3)O

Chemical ID:

4792908

Name [?]:

N-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)carbonyl]-2-phenyl-ethyl]-4-methoxy-benzenesulfonamide

SMILES [?]:

COc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)N3CCC4(CCCCC4C3)O

InChi [?]:

InChI=1/C25H32N2O5S/c1-32-21-10-12-22(13-11-21)33(30,31)26-23(17-19-7-3-2-4-8-19)24(28)27-16-15-25(29)14-6-5-9-20(25)18-27/h2-4,7-8,10-13,20,23,26,29H,5-6,9,14-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,17,19,29,28,16,20,30,4,8,5,7,27,25,24,14,32,15,31,3,6,13,21,26,12,23,22,33,10,11,2,9/E:(3,4)(7,8)(10,11)(12,13)(30,31)/CRV:33.6/rA:33cCOCCCCCCSOONCCCCCCCCCONCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s13;d21;s21;s23;s24;s25;s26;s27;s28;s29;s26s30;s23s31;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂N₂O₅S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	3

ZAP Information [?]

Total:	10.3332
Area:	665.848
Solvation:	-6.31296
Coulombic:	-53.3874

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.598
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.21
LogP (Chemaxon):	2.56

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