1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid

C13H15NO5S — CID 115914288

IUPAC1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(S(=O)(=O)NC3COC3)cc2)CC1
InChIInChI=1S/C13H15NO5S/c15-12(16)13(5-6-13)9-1-3-11(4-2-9)20(17,18)14-10-7-19-8-10/h1-4,10,14H,5-8H2,(H,15,16)
InChIKeyBNDZYVVNKYVDBM-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.48
Rot. Bonds5

About 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115914288) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID115914288
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(S(=O)(=O)NC3COC3)cc2)CC1
InChIInChI=1S/C13H15NO5S/c15-12(16)13(5-6-13)9-1-3-11(4-2-9)20(17,18)14-10-7-19-8-10/h1-4,10,14H,5-8H2,(H,15,16)
InChIKeyBNDZYVVNKYVDBM-UHFFFAOYSA-N
XLogP0.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(Ethylsulfamoyl)phenyl]acetic acid
CID 24267854
7,7-Dimethyl-6-((4-methylphenyl)sulfonamido)octanoic acid
CID 177217721
2-[4-[2-(2,2-Difluoroethoxy)ethylsulfamoyl]phenyl]acetic acid
CID 105907965
2-[4-(4,4,4-Trifluorobutan-2-ylsulfamoyl)phenyl]acetic acid
CID 105928920
1-[4-(2,2,2-Trifluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 115914222
1-[4-(2,2-Difluoroethylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid
CID 115914290
2-[[3-Fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122101380
2-[[3-Fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122101384
2-[[3-Fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonylamino]hexanoic acid
CID 122101401
2-[[3-Fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonylamino]propanoic acid
CID 122101405
2-[[3-Fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonylamino]pentanoic acid
CID 122101409
(2S)-2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonylamino]propanoic acid
CID 122101418

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid (CID 115914288) is 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(S(=O)(=O)NC3COC3)cc2)CC1.
What is the InChIKey of 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BNDZYVVNKYVDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(16)13(5-6-13)9-1-3-11(4-2-9)20(17,18)14-10-7-19-8-10/h1-4,10,14H,5-8H2,(H,15,16).
What are the key properties of 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxetan-3-ylsulfamoyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115914288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).