methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate

C11H12ClF2NO4S — CID 43654285

IUPACmethyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)CCCCl)c(F)cc1F
InChIInChI=1S/C11H12ClF2NO4S/c1-19-11(16)7-5-10(9(14)6-8(7)13)15-20(17,18)4-2-3-12/h5-6,15H,2-4H2,1H3
InChIKeyMNMBJELWPZCEKV-UHFFFAOYSA-N
MW327.74 g/mol
LogP2.12
Rot. Bonds6

About methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate

methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate (PubChem CID 43654285) has the molecular formula C11H12ClF2NO4S and a molecular weight of 327.74 g/mol. Its IUPAC name is methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate
PubChem CID43654285
Molecular FormulaC11H12ClF2NO4S
Molecular Weight327.74 g/mol
Exact Mass327.01
IUPAC Namemethyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)CCCCl)c(F)cc1F
InChIInChI=1S/C11H12ClF2NO4S/c1-19-11(16)7-5-10(9(14)6-8(7)13)15-20(17,18)4-2-3-12/h5-6,15H,2-4H2,1H3
InChIKeyMNMBJELWPZCEKV-UHFFFAOYSA-N
XLogP2.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 52.12
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

5-(2-chloroethylsulfonylamino)-2,4-difluorobenzoic acid
CID 107651242
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
CID 43654298
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 5-[(2,4-difluorophenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808073
methyl 5-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2,4-difluorobenzoate
CID 31808270
4-chloro-N-(5-chloro-2-fluorophenyl)butane-1-sulfonamide
CID 116815061
methyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 87026690
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
4-chloro-N-(2,4-difluorophenyl)butane-1-sulfonamide
CID 116815122
methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
CID 139893150
methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808235

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate?
The IUPAC name of methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate (CID 43654285) is methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate is COC(=O)c1cc(NS(=O)(=O)CCCCl)c(F)cc1F.
What is the InChIKey of methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate?
The InChIKey is MNMBJELWPZCEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO4S/c1-19-11(16)7-5-10(9(14)6-8(7)13)15-20(17,18)4-2-3-12/h5-6,15H,2-4H2,1H3.
What are the key properties of methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate?
methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate has a molecular weight of 327.74 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloropropylsulfonylamino)-2,4-difluorobenzoate is sourced from PubChem (CID 43654285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).