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Chemical ID: 4429270

COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2)OC)OC

Chemical ID:

4429270

Name [?]:

6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

SMILES [?]:

COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2)OC)OC

InChi [?]:

InChI=1/C18H21NO5S/c1-22-15-4-6-16(7-5-15)25(20,21)19-9-8-13-10-17(23-2)18(24-3)11-14(13)12-19/h4-7,10-11H,8-9,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,25,23,4,8,5,7,14,13,16,19,21,15,20,3,6,17,18,12,10,11,2,24,22,9/E:(4,5)(6,7)(20,21)/CRV:25.6/rA:25cCOCCCCCCSOONCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s18;s22;s17;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₅S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	6.62113
Area:	543.854
Solvation:	-6.97523
Coulombic:	-28.0456

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	363.429
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.14
LogP (Chemaxon):	2.17

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value