(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid

C13H17NO5S — CID 102695662

IUPAC(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCOC(C)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-10(19-2)9-14-20(17,18)12-6-3-11(4-7-12)5-8-13(15)16/h3-8,10,14H,9H2,1-2H3,(H,15,16)/b8-5+
InChIKeyHLCWWSROSOOBFL-VMPITWQZSA-N
MW299.35 g/mol
LogP1.10
Rot. Bonds7

About (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 102695662) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID102695662
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCOC(C)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-10(19-2)9-14-20(17,18)12-6-3-11(4-7-12)5-8-13(15)16/h3-8,10,14H,9H2,1-2H3,(H,15,16)/b8-5+
InChIKeyHLCWWSROSOOBFL-VMPITWQZSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 115405541
3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
CID 60707798
3-[4-(2-methoxypropylsulfamoyl)phenyl]propanoic acid
CID 102695591
3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 77114458
(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 115358296
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
CID 82712506
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid (CID 102695662) is (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid is COC(C)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is HLCWWSROSOOBFL-VMPITWQZSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10(19-2)9-14-20(17,18)12-6-3-11(4-7-12)5-8-13(15)16/h3-8,10,14H,9H2,1-2H3,(H,15,16)/b8-5+.
What are the key properties of (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102695662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).