methyl 3-(methylsulfonylmethylamino)benzoate

C10H13NO4S — CID 68947045

IUPACmethyl 3-(methylsulfonylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCS(C)(=O)=O)c1
InChIInChI=1S/C10H13NO4S/c1-15-10(12)8-4-3-5-9(6-8)11-7-16(2,13)14/h3-6,11H,7H2,1-2H3
InChIKeyMKAZLAZGCNLJEC-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.89
Rot. Bonds4

About methyl 3-(methylsulfonylmethylamino)benzoate

methyl 3-(methylsulfonylmethylamino)benzoate (PubChem CID 68947045) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 3-(methylsulfonylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(methylsulfonylmethylamino)benzoate
PubChem CID68947045
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethyl 3-(methylsulfonylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCS(C)(=O)=O)c1
InChIInChI=1S/C10H13NO4S/c1-15-10(12)8-4-3-5-9(6-8)11-7-16(2,13)14/h3-6,11H,7H2,1-2H3
InChIKeyMKAZLAZGCNLJEC-UHFFFAOYSA-N
XLogP0.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
methyl 3-[(2-methylsulfonylacetyl)amino]benzoate
CID 61344209
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
2-[(3-methoxycarbonylphenyl)sulfamoyl]acetic acid
CID 43361772
methyl 3-(chloromethylsulfonylamino)benzoate
CID 63665328
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
methyl 3-(2-oxobut-3-enylamino)benzoate
CID 66770331
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methylsulfonylmethylamino)benzoate?
The IUPAC name of methyl 3-(methylsulfonylmethylamino)benzoate (CID 68947045) is methyl 3-(methylsulfonylmethylamino)benzoate.
What is the SMILES notation for methyl 3-(methylsulfonylmethylamino)benzoate?
The canonical SMILES for methyl 3-(methylsulfonylmethylamino)benzoate is COC(=O)c1cccc(NCS(C)(=O)=O)c1.
What is the InChIKey of methyl 3-(methylsulfonylmethylamino)benzoate?
The InChIKey is MKAZLAZGCNLJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-10(12)8-4-3-5-9(6-8)11-7-16(2,13)14/h3-6,11H,7H2,1-2H3.
What are the key properties of methyl 3-(methylsulfonylmethylamino)benzoate?
methyl 3-(methylsulfonylmethylamino)benzoate has a molecular weight of 243.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylsulfonylmethylamino)benzoate is sourced from PubChem (CID 68947045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).