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

C14H19NO4S — CID 76906223

IUPAC3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)S(=O)(=O)N(C)Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-11(2)20(18,19)15(3)10-13-6-4-12(5-7-13)8-9-14(16)17/h4-9,11H,10H2,1-3H3,(H,16,17)
InChIKeyIHAGFQWPWPFWDG-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.95
Rot. Bonds6

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

3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76906223) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76906223
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)S(=O)(=O)N(C)Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-11(2)20(18,19)15(3)10-13-6-4-12(5-7-13)8-9-14(16)17/h4-9,11H,10H2,1-3H3,(H,16,17)
InChIKeyIHAGFQWPWPFWDG-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.95
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(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
N-[(4-hydroxyphenyl)methyl]-N-methylpropane-2-sulfonamide
CID 61043511
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76906712
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370
(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
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912189
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76906223) is 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)S(=O)(=O)N(C)Cc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is IHAGFQWPWPFWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11(2)20(18,19)15(3)10-13-6-4-12(5-7-13)8-9-14(16)17/h4-9,11H,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).