methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate

C12H16ClNO4S — CID 43654228

IUPACmethyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCCCl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-18-12(15)11-5-3-10(4-6-11)9-14-19(16,17)8-2-7-13/h3-6,14H,2,7-9H2,1H3
InChIKeyBZZCNGRMBKWDSK-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.52
Rot. Bonds7

About methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate

methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate (PubChem CID 43654228) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
PubChem CID43654228
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Namemethyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCCCl)cc1
InChIInChI=1S/C12H16ClNO4S/c1-18-12(15)11-5-3-10(4-6-11)9-14-19(16,17)8-2-7-13/h3-6,14H,2,7-9H2,1H3
InChIKeyBZZCNGRMBKWDSK-UHFFFAOYSA-N
XLogP1.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.52
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

3-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 107232812
4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
CID 71866481
methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate
CID 69182504
methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
CID 126506779
methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
CID 43654298
methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate
CID 126506188
N-[(4-bromophenyl)methyl]-4-chlorobutane-1-sulfonamide
CID 116815160
N-benzyl-4-chlorobutane-1-sulfonamide
CID 116814854
propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate
CID 43654361
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
methyl 4-[(4-bromophenyl)methylsulfamoyl]butanoate
CID 61457335

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate (CID 43654228) is methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)CCCCl)cc1.
What is the InChIKey of methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate?
The InChIKey is BZZCNGRMBKWDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-18-12(15)11-5-3-10(4-6-11)9-14-19(16,17)8-2-7-13/h3-6,14H,2,7-9H2,1H3.
What are the key properties of methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate?
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate has a molecular weight of 305.78 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate is sourced from PubChem (CID 43654228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).