4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid

C16H22FNO4S — CID 166291909

IUPAC4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESCc1cccc(S(=O)(=O)NCC2(F)CCC(C(=O)O)CC2)c1C
InChIInChI=1S/C16H22FNO4S/c1-11-4-3-5-14(12(11)2)23(21,22)18-10-16(17)8-6-13(7-9-16)15(19)20/h3-5,13,18H,6-10H2,1-2H3,(H,19,20)
InChIKeyCUBCZMHICFHNGM-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.56
Rot. Bonds5

About 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid

4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid (PubChem CID 166291909) has the molecular formula C16H22FNO4S and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid
PubChem CID166291909
Molecular FormulaC16H22FNO4S
Molecular Weight343.42 g/mol
Exact Mass343.13
IUPAC Name4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid
SMILESCc1cccc(S(=O)(=O)NCC2(F)CCC(C(=O)O)CC2)c1C
InChIInChI=1S/C16H22FNO4S/c1-11-4-3-5-14(12(11)2)23(21,22)18-10-16(17)8-6-13(7-9-16)15(19)20/h3-5,13,18H,6-10H2,1-2H3,(H,19,20)
InChIKeyCUBCZMHICFHNGM-UHFFFAOYSA-N
XLogP2.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-4-[[(2-fluoro-6-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 166292111
4-[[(5-chlorofuran-2-yl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid
CID 166292113
4-[(2-fluoro-6-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499820
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
3-chloro-2-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 39628447
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454078
2-methyl-N-[(1-methylcyclopropyl)methyl]benzenesulfonamide
CID 103723870
cis-(1R,3R)-3-[[(2-cyclopropyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-3-fluorocyclopentane-1-carboxylic acid
CID 166287988
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 110642394
2,3-dimethyl-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71564527
3-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzenesulfonamide
CID 65122114
2,3-dimethyl-N-propylbenzenesulfonamide
CID 67800223

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid (CID 166291909) is 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid is Cc1cccc(S(=O)(=O)NCC2(F)CCC(C(=O)O)CC2)c1C.
What is the InChIKey of 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid?
The InChIKey is CUBCZMHICFHNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4S/c1-11-4-3-5-14(12(11)2)23(21,22)18-10-16(17)8-6-13(7-9-16)15(19)20/h3-5,13,18H,6-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid?
4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3-dimethylphenyl)sulfonylamino]methyl]-4-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 166291909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).