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Chemical ID: 7062955

Cc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccncc4

Chemical ID:

7062955

Name [?]:

2-(p-tolylsulfonyl)-1-(4-pyridyl)-3,4-dihydro-1H-isoquinoline

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccncc4

InChi [?]:

InChI=1/C21H20N2O2S/c1-16-6-8-19(9-7-16)26(24,25)23-15-12-17-4-2-3-5-20(17)21(23)18-10-13-22-14-11-18/h2-11,13-14,21H,12,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,17,15,18,3,7,4,6,22,26,13,23,25,12,2,14,21,5,19,20,24,11,9,10,8/E:(6,7)(8,9)(10,11)(13,14)(24,25)/CRV:26.6/rA:26cCCCCCCCSOONCCCCCCCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₂O₂S
All Atoms:	46
Heavy Atoms:	26
Chiral Atoms:	2

ZAP Information [?]

Total:	9.89719
Area:	517.723
Solvation:	-3.04589
Coulombic:	-14.216

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	364.462
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.43
LogP (Chemaxon):	3.93

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