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Chemical ID: 7062979

c1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2Cc4ccncc4

Chemical ID:

7062979

Name [?]:

2-phenylsulfonyl-1-(4-pyridylmethyl)-3,4-dihydro-1H-isoquinoline

SMILES [?]:

c1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2Cc4ccncc4

InChi [?]:

InChI=1/C21H20N2O2S/c24-26(25,19-7-2-1-3-8-19)23-15-12-18-6-4-5-9-20(18)21(23)16-17-10-13-22-14-11-17/h1-11,13-14,21H,12,15-16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,15,16,14,3,5,17,22,26,12,23,25,11,20,21,13,4,18,19,24,10,8,9,7/E:(2,3)(7,8)(10,11)(13,14)(24,25)/CRV:26.6/rA:26cCCCCCCSOONCCCCCCCCCCCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;d7;d7;s7;s10;s11;s12;s13;d14;s15;d16;d13s17;s10s18;s19;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:	9.68195
Area:	500.19
Solvation:	-2.82281
Coulombic:	-14.6603

Bond Count [?]

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

Chemical Properties

Molecular Weight:	364.462
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.39
LogP (Chemaxon):	3.72

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