4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid

C14H17NO7S — CID 2769939

IUPAC4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C14H17NO7S/c1-22-11-6-4-10(5-7-14(18)19)9-12(11)23(20,21)15-8-2-3-13(16)17/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyGVBFBJIIKMWHRK-UHFFFAOYSA-N
MW343.36 g/mol
LogP0.94
Rot. Bonds9

About 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid

4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid (PubChem CID 2769939) has the molecular formula C14H17NO7S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
PubChem CID2769939
Molecular FormulaC14H17NO7S
Molecular Weight343.36 g/mol
Exact Mass343.07
IUPAC Name4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C14H17NO7S/c1-22-11-6-4-10(5-7-14(18)19)9-12(11)23(20,21)15-8-2-3-13(16)17/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyGVBFBJIIKMWHRK-UHFFFAOYSA-N
XLogP0.94
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
4-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]butanoic acid
CID 122067616
(E)-3-[3-(3-ethoxypropylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 9160581
(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160552
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
3-[(2-methoxy-5-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 120820491
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160655
(E)-3-[3-fluoro-4-(3-methylsulfanylpropylsulfamoyl)phenyl]prop-2-enoic acid
CID 116529913
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334
N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]butyl]acetamide
CID 110358600
(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
CID 2473312

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid?
The IUPAC name of 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid (CID 2769939) is 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid is COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid?
The InChIKey is GVBFBJIIKMWHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7S/c1-22-11-6-4-10(5-7-14(18)19)9-12(11)23(20,21)15-8-2-3-13(16)17/h4-7,9,15H,2-3,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid?
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid has a molecular weight of 343.36 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 2769939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).