methyl 3-amino-4-methylsulfonylbenzoate

C9H11NO4S — CID 19096023

IUPACmethyl 3-amino-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(N)c1
InChIInChI=1S/C9H11NO4S/c1-14-9(11)6-3-4-8(7(10)5-6)15(2,12)13/h3-5H,10H2,1-2H3
InChIKeyVDUKFLWMVRQHNT-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.46
Rot. Bonds2

About methyl 3-amino-4-methylsulfonylbenzoate

methyl 3-amino-4-methylsulfonylbenzoate (PubChem CID 19096023) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 3-amino-4-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-methylsulfonylbenzoate
PubChem CID19096023
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namemethyl 3-amino-4-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=O)c(N)c1
InChIInChI=1S/C9H11NO4S/c1-14-9(11)6-3-4-8(7(10)5-6)15(2,12)13/h3-5H,10H2,1-2H3
InChIKeyVDUKFLWMVRQHNT-UHFFFAOYSA-N
XLogP0.46
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-amino-4-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
CID 107213661
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate
CID 29031266
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680
methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
CID 172616296
methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
CID 61444348
methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 11831969

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methylsulfonylbenzoate?
The IUPAC name of methyl 3-amino-4-methylsulfonylbenzoate (CID 19096023) is methyl 3-amino-4-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-amino-4-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-amino-4-methylsulfonylbenzoate is COC(=O)c1ccc(S(C)(=O)=O)c(N)c1.
What is the InChIKey of methyl 3-amino-4-methylsulfonylbenzoate?
The InChIKey is VDUKFLWMVRQHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-14-9(11)6-3-4-8(7(10)5-6)15(2,12)13/h3-5H,10H2,1-2H3.
What are the key properties of methyl 3-amino-4-methylsulfonylbenzoate?
methyl 3-amino-4-methylsulfonylbenzoate has a molecular weight of 229.26 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methylsulfonylbenzoate is sourced from PubChem (CID 19096023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).