3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid

C12H15NO4S — CID 54971818

IUPAC3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)S(C)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-13(18(2,16)17)9-11-5-3-10(4-6-11)7-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)
InChIKeyDSQALVQHDROMRB-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.18
Rot. Bonds5

About 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid

3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 54971818) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID54971818
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)cc1)S(C)(=O)=O
InChIInChI=1S/C12H15NO4S/c1-13(18(2,16)17)9-11-5-3-10(4-6-11)7-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15)
InChIKeyDSQALVQHDROMRB-UHFFFAOYSA-N
XLogP1.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
N-[(4-hydroxyphenyl)methyl]-N-methylmethanesulfonamide
CID 61044122
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
(E)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enoic acid
CID 44754698
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76906712
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid (CID 54971818) is 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)cc1)S(C)(=O)=O.
What is the InChIKey of 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is DSQALVQHDROMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-13(18(2,16)17)9-11-5-3-10(4-6-11)7-8-12(14)15/h3-8H,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54971818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).