1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

C13H15NO4S — CID 112557954

IUPAC1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESC=CCS(=O)(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C13H15NO4S/c1-2-9-19(17,18)14-11-5-3-10(4-6-11)13(7-8-13)12(15)16/h2-6,14H,1,7-9H2,(H,15,16)
InChIKeyTUHNQHVSQLKUPW-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.73
Rot. Bonds6

About 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 112557954) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID112557954
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESC=CCS(=O)(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C13H15NO4S/c1-2-9-19(17,18)14-11-5-3-10(4-6-11)13(7-8-13)12(15)16/h2-6,14H,1,7-9H2,(H,15,16)
InChIKeyTUHNQHVSQLKUPW-UHFFFAOYSA-N
XLogP1.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methoxypropylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912994
2-chloro-5-(prop-2-enylsulfonylamino)benzoic acid
CID 79673875
1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912899
1-[4-(hydroxysulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 112558591
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
1-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 50822332
1-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylic acid
CID 22504886
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
1-[4-(cyclopropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557949
N-prop-2-enyl-1-[4-(thiophen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide
CID 46378255
N-prop-2-enyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide
CID 50822133
1-[4-[[(Z)-2-methylpent-2-enoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912949

Frequently Asked Questions

What is the IUPAC name of 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid (CID 112557954) is 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is C=CCS(=O)(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is TUHNQHVSQLKUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-2-9-19(17,18)14-11-5-3-10(4-6-11)13(7-8-13)12(15)16/h2-6,14H,1,7-9H2,(H,15,16).
What are the key properties of 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(prop-2-enylsulfonylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 112557954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).