2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid

C13H17NO5S — CID 89249095

IUPAC2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid
SMILESC=CCCN(c1ccc(OC)cc1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-4-9-14(20(17,18)10-13(15)16)11-5-7-12(19-2)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H,15,16)
InChIKeyXAVVFEZFDHUVLW-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.49
Rot. Bonds8

About 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid

2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid (PubChem CID 89249095) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid
PubChem CID89249095
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid
SMILESC=CCCN(c1ccc(OC)cc1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C13H17NO5S/c1-3-4-9-14(20(17,18)10-13(15)16)11-5-7-12(19-2)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H,15,16)
InChIKeyXAVVFEZFDHUVLW-UHFFFAOYSA-N
XLogP1.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
methyl N-(4-methoxyphenyl)-N-pent-4-enylcarbamate
CID 71344369
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-prop-2-enylacetamide
CID 2286489
N-[2-(4-methoxy-N-methylanilino)ethyl]-N-methylprop-2-enamide
CID 146106049
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
N,N-bis[2-(4-methoxyphenyl)ethyl]pent-4-ene-1-sulfonamide
CID 130367174
N-(4-methoxyphenyl)-N-prop-2-enylthiophene-2-sulfonamide
CID 100548025
(4R)-4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methyloct-7-enoic acid
CID 145359163
N-(cyclopropylmethyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 172557272
3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-prop-2-enylpropanamide
CID 29435894
4-(N-(2-methoxy-2-oxoethyl)sulfonylanilino)butanoic acid
CID 61357397
3-[2-(4-methoxyphenoxy)ethyl-methylsulfamoyl]propanoic acid
CID 60949142

Frequently Asked Questions

What is the IUPAC name of 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid (CID 89249095) is 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid is C=CCCN(c1ccc(OC)cc1)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid?
The InChIKey is XAVVFEZFDHUVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-4-9-14(20(17,18)10-13(15)16)11-5-7-12(19-2)8-6-11/h3,5-8H,1,4,9-10H2,2H3,(H,15,16).
What are the key properties of 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid?
2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-enyl-(4-methoxyphenyl)sulfamoyl]acetic acid is sourced from PubChem (CID 89249095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).