methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate

C11H14ClNO4S — CID 57198531

IUPACmethyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
SMILESCCS(=O)(=O)CNc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C11H14ClNO4S/c1-3-18(15,16)7-13-10-6-8(12)4-5-9(10)11(14)17-2/h4-6,13H,3,7H2,1-2H3
InChIKeyCGTALGAILCCXGC-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.93
Rot. Bonds5

About methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate

methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate (PubChem CID 57198531) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
PubChem CID57198531
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Namemethyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
SMILESCCS(=O)(=O)CNc1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C11H14ClNO4S/c1-3-18(15,16)7-13-10-6-8(12)4-5-9(10)11(14)17-2/h4-6,13H,3,7H2,1-2H3
InChIKeyCGTALGAILCCXGC-UHFFFAOYSA-N
XLogP1.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 4-chloro-2-(sulfamoylamino)benzoate
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methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
2-[(5-chloro-2-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361877
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
CID 60780204
methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655
methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43780351
methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
CID 43680666
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate (CID 57198531) is methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate is CCS(=O)(=O)CNc1cc(Cl)ccc1C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate?
The InChIKey is CGTALGAILCCXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-3-18(15,16)7-13-10-6-8(12)4-5-9(10)11(14)17-2/h4-6,13H,3,7H2,1-2H3.
What are the key properties of methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate?
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate has a molecular weight of 291.76 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate is sourced from PubChem (CID 57198531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).