2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid

C22H19NO5S — CID 24650373

IUPAC2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C22H19NO5S/c1-23(15-22(25)26)29(27,28)19-12-9-18(10-13-19)21(24)14-11-17-7-4-6-16-5-2-3-8-20(16)17/h2-14H,15H2,1H3,(H,25,26)/b14-11+
InChIKeyWNWMVAHBWODVIO-SDNWHVSQSA-N
MW409.46 g/mol
LogP3.44
Rot. Bonds7

About 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid

2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid (PubChem CID 24650373) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid
PubChem CID24650373
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C22H19NO5S/c1-23(15-22(25)26)29(27,28)19-12-9-18(10-13-19)21(24)14-11-17-7-4-6-16-5-2-3-8-20(16)17/h2-14H,15H2,1H3,(H,25,26)/b14-11+
InChIKeyWNWMVAHBWODVIO-SDNWHVSQSA-N
XLogP3.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hydroxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 7946173
(E)-1-(4-iodophenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 6045199
N-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]ethanesulfonamide
CID 56528892
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid
CID 24650417
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid
CID 82164598
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6175557
4-[3-(2-chlorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 4650336
1,3-diphenylprop-2-en-1-one;naphthalene-1-carbaldehyde
CID 175310199

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid (CID 24650373) is 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1.
What is the InChIKey of 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is WNWMVAHBWODVIO-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-23(15-22(25)26)29(27,28)19-12-9-18(10-13-19)21(24)14-11-17-7-4-6-16-5-2-3-8-20(16)17/h2-14H,15H2,1H3,(H,25,26)/b14-11+.
What are the key properties of 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid?
2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 409.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 24650373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).