3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid

C14H19NO4S — CID 77045144

IUPAC3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CS(=O)(=O)NCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-11(2)10-20(18,19)15-9-13-5-3-4-12(8-13)6-7-14(16)17/h3-8,11,15H,9-10H2,1-2H3,(H,16,17)
InChIKeyIOULHXJJKQZQBG-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.86
Rot. Bonds7

About 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid

3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 77045144) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID77045144
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)CS(=O)(=O)NCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-11(2)10-20(18,19)15-9-13-5-3-4-12(8-13)6-7-14(16)17/h3-8,11,15H,9-10H2,1-2H3,(H,16,17)
InChIKeyIOULHXJJKQZQBG-UHFFFAOYSA-N
XLogP1.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.86
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

3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949663
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77045146
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid (CID 77045144) is 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid is CC(C)CS(=O)(=O)NCc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is IOULHXJJKQZQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11(2)10-20(18,19)15-9-13-5-3-4-12(8-13)6-7-14(16)17/h3-8,11,15H,9-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid?
3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77045144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).