ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

C42H48F2N2O9S2 — CID 161163597

IUPACethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESCCOC(=O)C=O.CCOC(=O)CNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C21H24FNO4S.C17H18FNO2S.C4H6O3/c1-2-27-21(24)14-23-13-16-6-3-5-15-11-19(9-10-20(15)16)28(25,26)18-8-4-7-17(22)12-18;18-14-5-2-6-15(10-14)22(20,21)16-7-8-17-12(9-16)3-1-4-13(17)11-19;1-2-7-4(6)3-5/h4,7-12,16,23H,2-3,5-6,13-14H2,1H3;2,5-10,13H,1,3-4,11,19H2;3H,2H2,1H3/t16-;13-;/m00./s1
InChIKeyUQFVXEIWXRZQOL-FCUVVQNASA-N
MW826.98 g/mol
LogP6.02
Rot. Bonds12

About ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (PubChem CID 161163597) has the molecular formula C42H48F2N2O9S2 and a molecular weight of 826.98 g/mol. Its IUPAC name is ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.

Molecular Properties

Compound Nameethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
PubChem CID161163597
Molecular FormulaC42H48F2N2O9S2
Molecular Weight826.98 g/mol
Exact Mass826.28
IUPAC Nameethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESCCOC(=O)C=O.CCOC(=O)CNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C21H24FNO4S.C17H18FNO2S.C4H6O3/c1-2-27-21(24)14-23-13-16-6-3-5-15-11-19(9-10-20(15)16)28(25,26)18-8-4-7-17(22)12-18;18-14-5-2-6-15(10-14)22(20,21)16-7-8-17-12(9-16)3-1-4-13(17)11-19;1-2-7-4(6)3-5/h4,7-12,16,23H,2-3,5-6,13-14H2,1H3;2,5-10,13H,1,3-4,11,19H2;3H,2H2,1H3/t16-;13-;/m00./s1
InChIKeyUQFVXEIWXRZQOL-FCUVVQNASA-N
XLogP6.02
TPSA176.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine with MolForge

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Related Compounds

2-amino-N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]acetamide
CID 46889353
methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 66651422
N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-2-(methylamino)acetamide
CID 46890884
2-[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 66651542
3-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 141148482
[(1R)-6-(3-methoxyphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889892
2-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]-1,4-dihydroimidazol-5-one
CID 66651314
[6-(1H-pyrazol-4-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 66651597
3-fluoro-N-[(5S)-5-(methylaminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
CID 68830238
methyl 2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)acetate
CID 63771406
2-[[(1R)-5-fluoro-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]ethanol
CID 59207177
2-[6-(2-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethanamine
CID 11609675

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The IUPAC name of ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (CID 161163597) is ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.
What is the SMILES notation for ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The canonical SMILES for ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is CCOC(=O)C=O.CCOC(=O)CNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The InChIKey is UQFVXEIWXRZQOL-FCUVVQNASA-N. The full InChI is InChI=1S/C21H24FNO4S.C17H18FNO2S.C4H6O3/c1-2-27-21(24)14-23-13-16-6-3-5-15-11-19(9-10-20(15)16)28(25,26)18-8-4-7-17(22)12-18;18-14-5-2-6-15(10-14)22(20,21)16-7-8-17-12(9-16)3-1-4-13(17)11-19;1-2-7-4(6)3-5/h4,7-12,16,23H,2-3,5-6,13-14H2,1H3;2,5-10,13H,1,3-4,11,19H2;3H,2H2,1H3/t16-;13-;/m00./s1.
What are the key properties of ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine has a molecular weight of 826.98 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]acetate;ethyl 2-oxoacetate;[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is sourced from PubChem (CID 161163597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).