(3-methoxyphenyl)methyl-methylsulfamic acid

C9H13NO4S — CID 112705076

IUPAC(3-methoxyphenyl)methyl-methylsulfamic acid
SMILESCOc1cccc(CN(C)S(=O)(=O)O)c1
InChIInChI=1S/C9H13NO4S/c1-10(15(11,12)13)7-8-4-3-5-9(6-8)14-2/h3-6H,7H2,1-2H3,(H,11,12,13)
InChIKeySIWGVPCLUTTZLR-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.93
Rot. Bonds4

About (3-methoxyphenyl)methyl-methylsulfamic acid

(3-methoxyphenyl)methyl-methylsulfamic acid (PubChem CID 112705076) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl-methylsulfamic acid.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl-methylsulfamic acid
PubChem CID112705076
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(3-methoxyphenyl)methyl-methylsulfamic acid
SMILESCOc1cccc(CN(C)S(=O)(=O)O)c1
InChIInChI=1S/C9H13NO4S/c1-10(15(11,12)13)7-8-4-3-5-9(6-8)14-2/h3-6H,7H2,1-2H3,(H,11,12,13)
InChIKeySIWGVPCLUTTZLR-UHFFFAOYSA-N
XLogP0.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3-methoxyphenyl)methyl-methylsulfamic acid 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

3-hydroxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 81265085
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylethanesulfonamide
CID 39359758
1-[[[(2R)-1-hydroxypropan-2-yl]sulfamoyl-methylamino]methyl]-3-methoxybenzene
CID 79027963
1-[[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]methyl]-3-methoxybenzene
CID 104858736
3-amino-N-[(3-methoxyphenyl)methyl]-N-methylazetidine-1-sulfonamide
CID 65245123
1-[[2-ethylbutylsulfamoyl(methyl)amino]methyl]-3-methoxybenzene
CID 115613403
N-[(3-methoxyphenyl)methyl-methylsulfamoyl]-N-methylazetidin-3-amine
CID 66188280
1-[[2-hydroxypentylsulfamoyl(methyl)amino]methyl]-3-methoxybenzene
CID 115754479
1-[[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl-methylamino]methyl]-3-methoxybenzene
CID 64556823
dimethylamino-[(3-methoxyphenyl)methyl]carbamic acid
CID 90758333
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
(3R)-3-[[(3-methoxyphenyl)methyl-methylsulfamoyl]amino]pyrrolidine
CID 79685210

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl-methylsulfamic acid?
The IUPAC name of (3-methoxyphenyl)methyl-methylsulfamic acid (CID 112705076) is (3-methoxyphenyl)methyl-methylsulfamic acid.
What is the SMILES notation for (3-methoxyphenyl)methyl-methylsulfamic acid?
The canonical SMILES for (3-methoxyphenyl)methyl-methylsulfamic acid is COc1cccc(CN(C)S(=O)(=O)O)c1.
What is the InChIKey of (3-methoxyphenyl)methyl-methylsulfamic acid?
The InChIKey is SIWGVPCLUTTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-10(15(11,12)13)7-8-4-3-5-9(6-8)14-2/h3-6H,7H2,1-2H3,(H,11,12,13).
What are the key properties of (3-methoxyphenyl)methyl-methylsulfamic acid?
(3-methoxyphenyl)methyl-methylsulfamic acid has a molecular weight of 231.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl-methylsulfamic acid is sourced from PubChem (CID 112705076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).