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Chemical ID: 7062952

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

Chemical ID:

7062952

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C22H21N3O4S/c1-29-22(26)24-18-6-8-19(9-7-18)30(27,28)25-15-12-16-4-2-3-5-20(16)21(25)17-10-13-23-14-11-17/h2-11,13-14,21H,12,15H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,20,21,19,22,7,11,8,10,26,30,17,27,29,16,18,25,6,9,23,24,3,28,5,15,4,13,14,2,12/E:(6,7)(8,9)(10,11)(13,14)(27,28)/CRV:30.6/rA:30cCOCONCCCCCCSOONCCCCCCCCCCCCNCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;d12;s12;s15;s16;s17;s18;d19;s20;d21;d18s22;s15s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₄S
All Atoms:	51
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	10.7281
Area:	597.866
Solvation:	-4.21852
Coulombic:	-45.6784

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	423.486
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.41
LogP (Chemaxon):	3.42

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