[2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate

C24H29BrN2O6S — CID 4107437

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C24H29BrN2O6S/c1-2-32-21-14-11-18(25)15-22(21)34(30,31)27-20-12-9-17(10-13-20)24(29)33-16-23(28)26-19-7-5-3-4-6-8-19/h9-15,19,27H,2-8,16H2,1H3,(H,26,28)
InChIKeyXPBZXGBBPNRCFE-UHFFFAOYSA-N
MW553.48 g/mol
LogP4.64
Rot. Bonds9

About [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate

[2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate (PubChem CID 4107437) has the molecular formula C24H29BrN2O6S and a molecular weight of 553.48 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate
PubChem CID4107437
Molecular FormulaC24H29BrN2O6S
Molecular Weight553.48 g/mol
Exact Mass552.09
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C24H29BrN2O6S/c1-2-32-21-14-11-18(25)15-22(21)34(30,31)27-20-12-9-17(10-13-20)24(29)33-16-23(28)26-19-7-5-3-4-6-8-19/h9-15,19,27H,2-8,16H2,1H3,(H,26,28)
InChIKeyXPBZXGBBPNRCFE-UHFFFAOYSA-N
XLogP4.64
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42985250
[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 7880470
3-[(4-bromophenyl)sulfamoyl]-N-cyclohexyl-4-methoxybenzamide
CID 55346445
2-(4-bromo-2-sulfamoylphenoxy)-N-cyclopentylacetamide
CID 82916266
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7042976
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
5-bromo-2-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 7938973
1-[[4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98396251
[2-(cyclohexylamino)-2-oxoethyl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 7828322
5-bromo-N-(4-cyanophenyl)-2-ethoxybenzenesulfonamide
CID 7939000
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-N-[1-(4-bromophenyl)-2-methylpropyl]benzamide
CID 166348114

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate (CID 4107437) is [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate is CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate?
The InChIKey is XPBZXGBBPNRCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O6S/c1-2-32-21-14-11-18(25)15-22(21)34(30,31)27-20-12-9-17(10-13-20)24(29)33-16-23(28)26-19-7-5-3-4-6-8-19/h9-15,19,27H,2-8,16H2,1H3,(H,26,28).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate?
[2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate has a molecular weight of 553.48 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4107437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).