1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid

C13H16FNO4S — CID 136572277

IUPAC1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCCN(C1(C(=O)O)CC1)S(=O)(=O)c1cccc(F)c1C
InChIInChI=1S/C13H16FNO4S/c1-3-15(13(7-8-13)12(16)17)20(18,19)11-6-4-5-10(14)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyDMRBDJYOHCXCKJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.76
Rot. Bonds5

About 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid

1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 136572277) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID136572277
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCCN(C1(C(=O)O)CC1)S(=O)(=O)c1cccc(F)c1C
InChIInChI=1S/C13H16FNO4S/c1-3-15(13(7-8-13)12(16)17)20(18,19)11-6-4-5-10(14)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyDMRBDJYOHCXCKJ-UHFFFAOYSA-N
XLogP1.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 167793627
N-(cyanomethyl)-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 84593754
3-fluoro-N,2-dimethyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965604
3-fluoro-N-[(4-fluorophenyl)-phenylmethyl]-N,2-dimethylbenzenesulfonamide
CID 139014948
3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743647
2-[ethyl-(3-fluoro-2-methylbenzoyl)amino]acetic acid
CID 122107483
1-[ethyl(formyl)amino]-4-fluoro-2,3-dihydroindene-1-carboxylic acid
CID 83066334
1-(2-fluoro-6-methylsulfonylphenyl)cyclopropan-1-ol
CID 117332324
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
N-(2-cyanoethyl)-3-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 86819724

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid (CID 136572277) is 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid is CCN(C1(C(=O)O)CC1)S(=O)(=O)c1cccc(F)c1C.
What is the InChIKey of 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is DMRBDJYOHCXCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-3-15(13(7-8-13)12(16)17)20(18,19)11-6-4-5-10(14)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid?
1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-(3-fluoro-2-methylphenyl)sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 136572277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).