1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid

C13H17NO4S — CID 115450138

IUPAC1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCC2(C(=O)O)CC2)cc1C
InChIInChI=1S/C13H17NO4S/c1-9-3-4-11(7-10(9)2)19(17,18)14-8-13(5-6-13)12(15)16/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyQSUFHYDCYKZTNR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.45
Rot. Bonds5

About 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450138) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450138
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCC2(C(=O)O)CC2)cc1C
InChIInChI=1S/C13H17NO4S/c1-9-3-4-11(7-10(9)2)19(17,18)14-8-13(5-6-13)12(15)16/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyQSUFHYDCYKZTNR-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133
4-[[(4-fluoro-3-methylphenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 132971348
1-[[(4-acetamidophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450108
1-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312097
1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450101
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110292787
1-[[(2,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312080
1-[[(4-iodophenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311052
N-[(1-aminocycloheptyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 43598256
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-[[1-(aminomethyl)cyclopentyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 115365882
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289

Frequently Asked Questions

What is the IUPAC name of 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid (CID 115450138) is 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid is Cc1ccc(S(=O)(=O)NCC2(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is QSUFHYDCYKZTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-3-4-11(7-10(9)2)19(17,18)14-8-13(5-6-13)12(15)16/h3-4,7,14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).