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Chemical ID: 7062934

COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2CC(=O)O

Chemical ID:

7062934

Name [?]:

2-[2-(4-methoxycarbonylaminophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

SMILES [?]:

COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2CC(=O)O

InChi [?]:

InChI=1/C19H20N2O6S/c1-27-19(24)20-14-6-8-15(9-7-14)28(25,26)21-11-10-13-4-2-3-5-16(13)17(21)12-18(22)23/h2-9,17H,10-12H2,1H3,(H,20,24)(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,20,21,19,22,7,11,8,10,17,16,25,18,6,9,23,24,26,3,5,15,27,28,4,13,14,2,12/E:(6,7)(8,9)(22,23)(25,26)/CRV:28.6/rA:28cCOCONCCCCCCSOONCCCCCCCCCCCOO/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₂O₆S
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	9.83887
Area:	570.105
Solvation:	-4.41376
Coulombic:	-66.3574

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	404.438
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.73
LogP (Chemaxon):	2.68

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

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Chemical Mix	Source	External ID	Descriptor	Value