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

4-Aminohydratropic acid
CID 43026
2-(4-Aminophenyl)butanoic acid
CID 34655
4-Benzenesulfonylaminophenylacetic acid
CID 10446995
7-[4-[[4-(Methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid
CID 15667464
2-[4-(Methanesulfonamido)phenyl]propanoic acid
CID 44427700
2-[4-(Propan-2-ylsulfonylamino)phenyl]propanoic acid
CID 44427701
2-[4-(Benzenesulfonamido)phenyl]propanoic acid
CID 44427702
2-[4-[(2-Ethylphenyl)sulfonylamino]phenyl]propanoic acid
CID 44427704
2-(4-{[(Trifluoromethyl)sulfonyl]amino}phenyl)propanoicacid
CID 44427710
(3-((Methylsulfonyl)amino)phenyl)acetic acid
CID 2773885
2-(4-Aminophenyl)-2-methylpropanoic acid
CID 15745377
3-(4-Aminophenyl)-3-methylbutanoic acid
CID 33698515

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).