methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate

C15H13ClFNO4S — CID 51121376

IUPACmethyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(F)c2)ccc1Cl
InChIInChI=1S/C15H13ClFNO4S/c1-9-3-5-11(8-14(9)17)23(20,21)18-10-4-6-13(16)12(7-10)15(19)22-2/h3-8,18H,1-2H3
InChIKeyXXNUVJQCJHPECI-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.37
Rot. Bonds4

About methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate

methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate (PubChem CID 51121376) has the molecular formula C15H13ClFNO4S and a molecular weight of 357.79 g/mol. Its IUPAC name is methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
PubChem CID51121376
Molecular FormulaC15H13ClFNO4S
Molecular Weight357.79 g/mol
Exact Mass357.02
IUPAC Namemethyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(F)c2)ccc1Cl
InChIInChI=1S/C15H13ClFNO4S/c1-9-3-5-11(8-14(9)17)23(20,21)18-10-4-6-13(16)12(7-10)15(19)22-2/h3-8,18H,1-2H3
InChIKeyXXNUVJQCJHPECI-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoate
CID 55925238
methyl 2-chloro-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 40727014
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 1090640
methyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 40715475
methyl 2-chloro-5-[(2-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 51113035
3-fluoro-4-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532718
4-bromo-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 97162019
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
methyl 2-chloro-5-[[7-[[7-[(4-methoxycarbonylphenyl)sulfamoyl]naphthalen-2-yl]carbamothioylamino]naphthalen-2-yl]sulfonylamino]benzoate
CID 87937934
ethyl N-[4-[(3-fluoro-4-methylphenyl)sulfonylamino]phenyl]carbamate
CID 60534530
N-(5-acetamido-2-chlorophenyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 55980726

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate (CID 51121376) is methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(F)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is XXNUVJQCJHPECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO4S/c1-9-3-5-11(8-14(9)17)23(20,21)18-10-4-6-13(16)12(7-10)15(19)22-2/h3-8,18H,1-2H3.
What are the key properties of methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate?
methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 357.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 51121376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).