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Chemical ID: 7062953

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccncc4

Chemical ID:

7062953

Name [?]:

N-[4-[[1-(4-pyridyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide

SMILES [?]:

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccncc4

InChi [?]:

InChI=1/C22H21N3O3S/c1-16(26)24-19-6-8-20(9-7-19)29(27,28)25-15-12-17-4-2-3-5-21(17)22(25)18-10-13-23-14-11-18/h2-11,13-14,22H,12,15H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,19,20,18,21,6,10,7,9,25,29,16,26,28,15,2,17,24,5,8,22,23,27,4,14,3,12,13,11/E:(6,7)(8,9)(10,11)(13,14)(27,28)/CRV:29.6/rA:29cCCONCCCCCCSOONCCCCCCCCCCCCNCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₃S
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	10.0311
Area:	579.855
Solvation:	-4.46526
Coulombic:	-31.7701

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	407.487
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.24
LogP (Chemaxon):	2.79

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

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Chemical Mix	Source	External ID	Descriptor	Value