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Chemical ID: 6182153

c1ccc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCc4ccccc4C3

Chemical ID:

6182153

Name [?]:

N-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

SMILES [?]:

c1ccc(cc1)CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCc4ccccc4C3

InChi [?]:

InChI=1/C23H22N2O3S/c26-23(24-16-18-6-2-1-3-7-18)20-10-12-22(13-11-20)29(27,28)25-15-14-19-8-4-5-9-21(19)17-25/h1-13H,14-17H2,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,6,25,26,3,5,24,27,12,16,13,15,22,21,7,29,4,23,11,28,14,9,8,20,10,18,19,17/E:(2,3)(6,7)(10,11)(12,13)(27,28)/CRV:29.6/rA:29cCCCCCCCNCOCCCCCCSOONCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;d17;d17;s17;s20;s21;s22;s23;d24;s25;d26;d23s27;s20s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₂O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3383
Area:	623.323
Solvation:	-3.24474
Coulombic:	-32.4328

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.498
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.78
LogP (Chemaxon):	3.61

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