1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid

C14H17NO5S — CID 107215582

IUPAC1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid
SMILESCC1(O)CN(S(=O)(=O)c2ccc(C3(C(=O)O)CC3)cc2)C1
InChIInChI=1S/C14H17NO5S/c1-13(18)8-15(9-13)21(19,20)11-4-2-10(3-5-11)14(6-7-14)12(16)17/h2-5,18H,6-9H2,1H3,(H,16,17)
InChIKeyJJMJDNSOBZGWGT-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.56
Rot. Bonds4

About 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid

1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 107215582) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid
PubChem CID107215582
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid
SMILESCC1(O)CN(S(=O)(=O)c2ccc(C3(C(=O)O)CC3)cc2)C1
InChIInChI=1S/C14H17NO5S/c1-13(18)8-15(9-13)21(19,20)11-4-2-10(3-5-11)14(6-7-14)12(16)17/h2-5,18H,6-9H2,1H3,(H,16,17)
InChIKeyJJMJDNSOBZGWGT-UHFFFAOYSA-N
XLogP0.56
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(Dimethylsulfamoyl)phenyl]acetic acid
CID 21962897
2-(4-(Dimethylsulfamoyl)phenyl)propanoic acid
CID 61780162
2-[4-[Di(propan-2-yl)sulfamoyl]phenyl]acetic acid
CID 164674135
2-[4-[Methyl(3,3,3-trifluoropropyl)sulfamoyl]phenyl]acetic acid
CID 65534045
1-[4-[2,2-Difluoroethyl(methyl)sulfamoyl]phenyl]cyclopropane-1-carboxylic acid
CID 116314357
2-[4-[(2,2-Difluoro-5-azaspiro[2.3]hexan-5-yl)sulfonyl]phenyl]acetic acid
CID 136561241
2-[4-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-2-methylpropanoic acid
CID 146135547
3-[4-[3-(2,2-Difluoroethyl)-3-methylazetidin-1-yl]sulfonylphenyl]propanoic acid
CID 166258770
2-[4-(Diethylsulfamoyl)phenyl]acetic acid
CID 24267810
[4-(Dipropylsulfamoyl)-phenyl)-acetic acid
CID 24267816
[4-(Ethyl-methyl-sulfamoyl)-phenyl]-acetic acid
CID 43440497
2-[4-[Methyl(pentyl)sulfamoyl]phenyl]acetic acid
CID 43440511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid (CID 107215582) is 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid is CC1(O)CN(S(=O)(=O)c2ccc(C3(C(=O)O)CC3)cc2)C1.
What is the InChIKey of 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is JJMJDNSOBZGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-13(18)8-15(9-13)21(19,20)11-4-2-10(3-5-11)14(6-7-14)12(16)17/h2-5,18H,6-9H2,1H3,(H,16,17).
What are the key properties of 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid?
1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107215582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).