2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid

C12H17NO5S — CID 61458173

IUPAC2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid
SMILESCOCc1cccc(CNS(=O)(=O)C(C)C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-9(12(14)15)19(16,17)13-7-10-4-3-5-11(6-10)8-18-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyNSDBSHOKTPKBGW-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.73
Rot. Bonds7

About 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid

2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid (PubChem CID 61458173) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid
PubChem CID61458173
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid
SMILESCOCc1cccc(CNS(=O)(=O)C(C)C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-9(12(14)15)19(16,17)13-7-10-4-3-5-11(6-10)8-18-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
InChIKeyNSDBSHOKTPKBGW-UHFFFAOYSA-N
XLogP0.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
2-[(2-methoxy-4-pyridinyl)methylsulfamoyl]propanoic acid
CID 55141905
2-[[4-(methoxymethyl)phenyl]sulfamoyl]propanoic acid
CID 114253050
2-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]propanoic acid
CID 61458090
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 107904710
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
2-[[3-(methoxymethyl)phenyl]methylamino]-N-propan-2-ylpropanamide
CID 54896649
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
2-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbutanamide
CID 113243144
2-[[3-(methoxymethyl)phenyl]methylamino]-N-pentan-3-ylpropanamide
CID 61003057
(2R)-2-[[3-(methoxymethyl)phenyl]methylamino]propan-1-ol
CID 114986461
2-(1H-pyrazol-4-ylmethylsulfamoyl)propanoic acid
CID 61458135

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid (CID 61458173) is 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid is COCc1cccc(CNS(=O)(=O)C(C)C(=O)O)c1.
What is the InChIKey of 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid?
The InChIKey is NSDBSHOKTPKBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9(12(14)15)19(16,17)13-7-10-4-3-5-11(6-10)8-18-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid?
2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)phenyl]methylsulfamoyl]propanoic acid is sourced from PubChem (CID 61458173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).