2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid

C11H13NO4S — CID 66674640

IUPAC2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccccc1S(=O)(=O)NC)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-8(11(13)14)7-9-5-3-4-6-10(9)17(15,16)12-2/h3-6,12H,1,7H2,2H3,(H,13,14)
InChIKeyKPHGNWZSYYJOHA-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.78
Rot. Bonds5

About 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid

2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid (PubChem CID 66674640) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid
PubChem CID66674640
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccccc1S(=O)(=O)NC)C(=O)O
InChIInChI=1S/C11H13NO4S/c1-8(11(13)14)7-9-5-3-4-6-10(9)17(15,16)12-2/h3-6,12H,1,7H2,2H3,(H,13,14)
InChIKeyKPHGNWZSYYJOHA-UHFFFAOYSA-N
XLogP0.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 63199232
2-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 67449324
2-(2-chloro-2-phenylethyl)-N-methylbenzenesulfonamide
CID 63205435
2-dodecyl-N-methylbenzenesulfonamide
CID 154206343
2-acetyl-N-methylbenzenesulfonamide
CID 130548930
2-(naphthalen-1-ylmethyl)prop-2-enoic acid
CID 10059024
2-[[2-(2-hydroxypropyl)phenyl]methyl]prop-2-enoic acid
CID 54496250
2-[[2-(methylsulfamoyl)phenyl]sulfamoyl]acetic acid
CID 43696150
2-methyl-3-[2-(methylsulfamoyl)phenyl]prop-2-enoic acid
CID 66674641
2-(2-amino-3-methylbutyl)-N-methylbenzenesulfonamide
CID 63197585
N-methyl-2-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
CID 166406112
2-[[4-(phenylsulfamoyl)phenyl]methyl]prop-2-enoic acid
CID 66675508

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid (CID 66674640) is 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid is C=C(Cc1ccccc1S(=O)(=O)NC)C(=O)O.
What is the InChIKey of 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid?
The InChIKey is KPHGNWZSYYJOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8(11(13)14)7-9-5-3-4-6-10(9)17(15,16)12-2/h3-6,12H,1,7H2,2H3,(H,13,14).
What are the key properties of 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid?
2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylsulfamoyl)phenyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 66674640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).