propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate

C13H18ClNO4S — CID 43654361

IUPACpropan-2-yl 4-(3-chloropropylsulfonylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)CCCCl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-10(2)19-13(16)11-4-6-12(7-5-11)15-20(17,18)9-3-8-14/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyDWAUTZLWUHLQHF-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.62
Rot. Bonds7

About propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate

propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate (PubChem CID 43654361) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chloropropylsulfonylamino)benzoate
PubChem CID43654361
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namepropan-2-yl 4-(3-chloropropylsulfonylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NS(=O)(=O)CCCCl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-10(2)19-13(16)11-4-6-12(7-5-11)15-20(17,18)9-3-8-14/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyDWAUTZLWUHLQHF-UHFFFAOYSA-N
XLogP2.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide
CID 54877159
propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
3-chloro-N-[4-(dimethylamino)phenyl]propane-1-sulfonamide
CID 43654481
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513
4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 116815007
propan-2-yl 4-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoate
CID 22774775
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174
propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293
propan-2-yl 4-[[4-(1-hydroxyethyl)phenyl]sulfonylamino]benzoate
CID 71898733
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
CID 60675409

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate?
The IUPAC name of propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate (CID 43654361) is propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate is CC(C)OC(=O)c1ccc(NS(=O)(=O)CCCCl)cc1.
What is the InChIKey of propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate?
The InChIKey is DWAUTZLWUHLQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-10(2)19-13(16)11-4-6-12(7-5-11)15-20(17,18)9-3-8-14/h4-7,10,15H,3,8-9H2,1-2H3.
What are the key properties of propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate?
propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate has a molecular weight of 319.81 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate is sourced from PubChem (CID 43654361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).