propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate

C15H21BrN2O6S — CID 56543594

IUPACpropan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate
SMILESCOCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC(=O)OC(C)C)c1
InChIInChI=1S/C15H21BrN2O6S/c1-10(2)24-14(19)9-17-15(20)12-8-11(4-5-13(12)16)25(21,22)18-6-7-23-3/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,17,20)
InChIKeyPIEFXASQFJCMQQ-UHFFFAOYSA-N
MW437.31 g/mol
LogP1.06
Rot. Bonds9

About propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate

propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate (PubChem CID 56543594) has the molecular formula C15H21BrN2O6S and a molecular weight of 437.31 g/mol. Its IUPAC name is propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate
PubChem CID56543594
Molecular FormulaC15H21BrN2O6S
Molecular Weight437.31 g/mol
Exact Mass436.03
IUPAC Namepropan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate
SMILESCOCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC(=O)OC(C)C)c1
InChIInChI=1S/C15H21BrN2O6S/c1-10(2)24-14(19)9-17-15(20)12-8-11(4-5-13(12)16)25(21,22)18-6-7-23-3/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,17,20)
InChIKeyPIEFXASQFJCMQQ-UHFFFAOYSA-N
XLogP1.06
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(2-methoxyethylsulfamoyl)-N-(1-methoxypropan-2-yl)benzamide
CID 43006104
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methylphenyl)methyl]benzamide
CID 31541929
2-bromo-N-(2-hydroxy-2-phenylethyl)-5-(2-methoxyethylsulfamoyl)benzamide
CID 55527805
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(2-methylphenyl)methyl]benzamide
CID 39731459
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17474206
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 31541259
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 35150998
4-bromo-N-(2-methoxyethyl)-3-(4-methylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 55822310
2-bromo-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 31540706
2-bromo-N-(3-ethylphenyl)-5-(2-methoxyethylsulfamoyl)benzamide
CID 43006074
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-(2-methoxyethylsulfamoyl)benzamide
CID 43005612
2-bromo-N-[[(1R,3S)-3-hydroxycyclohexyl]methyl]-5-(2-methoxyethylsulfamoyl)benzamide
CID 96509275

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate (CID 56543594) is propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate is COCCNS(=O)(=O)c1ccc(Br)c(C(=O)NCC(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate?
The InChIKey is PIEFXASQFJCMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O6S/c1-10(2)24-14(19)9-17-15(20)12-8-11(4-5-13(12)16)25(21,22)18-6-7-23-3/h4-5,8,10,18H,6-7,9H2,1-3H3,(H,17,20).
What are the key properties of propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate?
propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate has a molecular weight of 437.31 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-bromo-5-(2-methoxyethylsulfamoyl)benzoyl]amino]acetate is sourced from PubChem (CID 56543594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).