propyl 4-(2-methylpropylsulfonylamino)benzoate

C14H21NO4S — CID 62999829

IUPACpropyl 4-(2-methylpropylsulfonylamino)benzoate
SMILESCCCOC(=O)c1ccc(NS(=O)(=O)CC(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-4-9-19-14(16)12-5-7-13(8-6-12)15-20(17,18)10-11(2)3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyBYFZHOVHMAEDNJ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.65
Rot. Bonds7

About propyl 4-(2-methylpropylsulfonylamino)benzoate

propyl 4-(2-methylpropylsulfonylamino)benzoate (PubChem CID 62999829) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is propyl 4-(2-methylpropylsulfonylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(2-methylpropylsulfonylamino)benzoate
PubChem CID62999829
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namepropyl 4-(2-methylpropylsulfonylamino)benzoate
SMILESCCCOC(=O)c1ccc(NS(=O)(=O)CC(C)C)cc1
InChIInChI=1S/C14H21NO4S/c1-4-9-19-14(16)12-5-7-13(8-6-12)15-20(17,18)10-11(2)3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyBYFZHOVHMAEDNJ-UHFFFAOYSA-N
XLogP2.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-propoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61454647
butyl 4-(chloromethylsulfonylamino)benzoate
CID 55245248
propyl 4-(cyclopropylsulfamoylamino)benzoate
CID 104516933
propyl 4-(2-methylpropoxycarbonylamino)benzoate
CID 43404774
propyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2227574
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
propyl 4-[(4-propan-2-ylsulfonylbenzoyl)amino]benzoate
CID 55755393
propyl 4-(1H-pyrrol-3-ylsulfonylamino)benzoate
CID 43624126
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
propyl 4-[[(2R)-2-aminopentanoyl]amino]benzoate
CID 103793905
propyl 4-[2-(methylamino)propanoylamino]benzoate
CID 60718902
hexyl 4-(dimethylsulfamoylamino)benzoate
CID 110443478

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2-methylpropylsulfonylamino)benzoate?
The IUPAC name of propyl 4-(2-methylpropylsulfonylamino)benzoate (CID 62999829) is propyl 4-(2-methylpropylsulfonylamino)benzoate.
What is the SMILES notation for propyl 4-(2-methylpropylsulfonylamino)benzoate?
The canonical SMILES for propyl 4-(2-methylpropylsulfonylamino)benzoate is CCCOC(=O)c1ccc(NS(=O)(=O)CC(C)C)cc1.
What is the InChIKey of propyl 4-(2-methylpropylsulfonylamino)benzoate?
The InChIKey is BYFZHOVHMAEDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-9-19-14(16)12-5-7-13(8-6-12)15-20(17,18)10-11(2)3/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of propyl 4-(2-methylpropylsulfonylamino)benzoate?
propyl 4-(2-methylpropylsulfonylamino)benzoate has a molecular weight of 299.39 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2-methylpropylsulfonylamino)benzoate is sourced from PubChem (CID 62999829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).