[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C27H28N2O6S — CID 2462767

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C27H28N2O6S/c1-29(24-12-5-6-13-25(24)34-2)36(32,33)21-16-14-20(15-17-21)27(31)35-18-26(30)28-23-11-7-9-19-8-3-4-10-22(19)23/h3-6,8,10,12-17,23H,7,9,11,18H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyVAIWAGIHSGSYLC-QHCPKHFHSA-N
MW508.60 g/mol
LogP3.87
Rot. Bonds8

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2462767) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2462767
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C27H28N2O6S/c1-29(24-12-5-6-13-25(24)34-2)36(32,33)21-16-14-20(15-17-21)27(31)35-18-26(30)28-23-11-7-9-19-8-3-4-10-22(19)23/h3-6,8,10,12-17,23H,7,9,11,18H2,1-2H3,(H,28,30)/t23-/m0/s1
InChIKeyVAIWAGIHSGSYLC-QHCPKHFHSA-N
XLogP3.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 4799774
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604446
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467899
2-(2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30243488
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 6599950
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
CID 55368101
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(methylsulfamoyl)benzoate
CID 2605704
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4854134

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2462767) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is VAIWAGIHSGSYLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-29(24-12-5-6-13-25(24)34-2)36(32,33)21-16-14-20(15-17-21)27(31)35-18-26(30)28-23-11-7-9-19-8-3-4-10-22(19)23/h3-6,8,10,12-17,23H,7,9,11,18H2,1-2H3,(H,28,30)/t23-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 508.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2462767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).