[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C27H28N2O5S — CID 2604446

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C27H28N2O5S/c1-19-13-15-22(16-14-19)29(2)35(32,33)23-10-5-9-21(17-23)27(31)34-18-26(30)28-25-12-6-8-20-7-3-4-11-24(20)25/h3-5,7,9-11,13-17,25H,6,8,12,18H2,1-2H3,(H,28,30)/t25-/m1/s1
InChIKeyJARJMQAPQBOERS-RUZDIDTESA-N
MW492.60 g/mol
LogP4.17
Rot. Bonds7

About [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2604446) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2604446
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C27H28N2O5S/c1-19-13-15-22(16-14-19)29(2)35(32,33)23-10-5-9-21(17-23)27(31)34-18-26(30)28-25-12-6-8-20-7-3-4-11-24(20)25/h3-5,7,9-11,13-17,25H,6,8,12,18H2,1-2H3,(H,28,30)/t25-/m1/s1
InChIKeyJARJMQAPQBOERS-RUZDIDTESA-N
XLogP4.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(methylsulfamoyl)benzoate
CID 2605704
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4092541
[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] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 23767525
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2462767
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825843
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584101
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4171240
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-bromobenzoate
CID 2363460
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604741
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2585452
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 2604446) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)c2)cc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is JARJMQAPQBOERS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-19-13-15-22(16-14-19)29(2)35(32,33)23-10-5-9-21(17-23)27(31)34-18-26(30)28-25-12-6-8-20-7-3-4-11-24(20)25/h3-5,7,9-11,13-17,25H,6,8,12,18H2,1-2H3,(H,28,30)/t25-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 492.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2604446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).