2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid

C13H17NO5S — CID 146127888

IUPAC2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid
SMILESC=CCC(NS(=O)(=O)c1ccc(OC)cc1C)C(=O)O
InChIInChI=1S/C13H17NO5S/c1-4-5-11(13(15)16)14-20(17,18)12-7-6-10(19-3)8-9(12)2/h4,6-8,11,14H,1,5H2,2-3H3,(H,15,16)
InChIKeySZNYNRHXKQGTFX-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.31
Rot. Bonds7

About 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid

2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid (PubChem CID 146127888) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid
PubChem CID146127888
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid
SMILESC=CCC(NS(=O)(=O)c1ccc(OC)cc1C)C(=O)O
InChIInChI=1S/C13H17NO5S/c1-4-5-11(13(15)16)14-20(17,18)12-7-6-10(19-3)8-9(12)2/h4,6-8,11,14H,1,5H2,2-3H3,(H,15,16)
InChIKeySZNYNRHXKQGTFX-UHFFFAOYSA-N
XLogP1.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxy-2-methylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 112990585
2-[(2,4-dimethoxyphenyl)sulfonylamino]pentanoic acid
CID 43631181
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244972
2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43245212
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
2-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43470023
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid
CID 106605598
N-(2-amino-1-cyclopropylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 119986704
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid
CID 108781283
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid?
The IUPAC name of 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid (CID 146127888) is 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid?
The canonical SMILES for 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid is C=CCC(NS(=O)(=O)c1ccc(OC)cc1C)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid?
The InChIKey is SZNYNRHXKQGTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-4-5-11(13(15)16)14-20(17,18)12-7-6-10(19-3)8-9(12)2/h4,6-8,11,14H,1,5H2,2-3H3,(H,15,16).
What are the key properties of 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid?
2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-methylphenyl)sulfonylamino]pent-4-enoic acid is sourced from PubChem (CID 146127888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).