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Chemical ID: 7401334

CCN(CC)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2)OC)OC

Chemical ID:

7401334

Name [?]:

4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-N,N-diethyl-benzenesulfonamide

SMILES [?]:

CCN(CC)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2)OC)OC

InChi [?]:

InChI=1/C21H28N2O6S2/c1-5-22(6-2)30(24,25)18-7-9-19(10-8-18)31(26,27)23-12-11-16-13-20(28-3)21(29-4)14-17(16)15-23/h7-10,13-14H,5-6,11-12,15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,31,29,2,4,10,14,11,13,20,19,22,25,27,21,26,9,12,23,24,3,18,7,8,16,17,30,28,6,15/E:(1,2)(5,6)(7,8)(9,10)(24,25)(26,27)/CRV:30.6,31.6/rA:31cCCNCCSOOCCCCCCSOONCCCCCCCCCOCOC/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;d15;d15;s15;s18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;s24;s28;s23;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₈N₂O₆S₂
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.30784
Area:	649.628
Solvation:	-6.93286
Coulombic:	-27.9098

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.589
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.16
LogP (Chemaxon):	2.24

Name Annotations

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

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