methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate

C12H15ClFNO4S — CID 79585945

IUPACmethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H15ClFNO4S/c1-8(6-13)7-20(17,18)15-11-4-3-9(14)5-10(11)12(16)19-2/h3-5,8,15H,6-7H2,1-2H3
InChIKeyJVTCYUPRXWFZRZ-UHFFFAOYSA-N
MW323.77 g/mol
LogP2.23
Rot. Bonds6

About methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate

methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate (PubChem CID 79585945) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
PubChem CID79585945
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Namemethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H15ClFNO4S/c1-8(6-13)7-20(17,18)15-11-4-3-9(14)5-10(11)12(16)19-2/h3-5,8,15H,6-7H2,1-2H3
InChIKeyJVTCYUPRXWFZRZ-UHFFFAOYSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 52.23
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-fluoro-2-iodophenyl)-2-methylpropane-1-sulfonamide
CID 79771397
methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate
CID 79585401
5-fluoro-2-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid
CID 154743988
2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
CID 79585334
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
5-[(3-chloro-2-methylpropyl)sulfonylamino]-2,4-difluorobenzamide
CID 79585482
methyl 4-fluoro-2-(sulfanylmethylsulfonylamino)benzoate
CID 88558706
methyl 2-(bromomethylsulfonylamino)-5-chlorobenzoate
CID 83085221
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
3-[(5-fluoro-2-methoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 43716819
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
5-fluoro-2-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 54530763

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate?
The IUPAC name of methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate (CID 79585945) is methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1NS(=O)(=O)CC(C)CCl.
What is the InChIKey of methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate?
The InChIKey is JVTCYUPRXWFZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-8(6-13)7-20(17,18)15-11-4-3-9(14)5-10(11)12(16)19-2/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate?
methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate has a molecular weight of 323.77 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-fluorobenzoate is sourced from PubChem (CID 79585945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).