2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid

C13H20N2O5S — CID 103239396

IUPAC2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC2CCN(S(C)(=O)=O)CC2)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-9-12(13(16)17)7-11(20-9)8-14-10-3-5-15(6-4-10)21(2,18)19/h7,10,14H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyNHPIMFITPPRZGR-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.80
Rot. Bonds5

About 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 103239396) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID103239396
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC2CCN(S(C)(=O)=O)CC2)cc1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-9-12(13(16)17)7-11(20-9)8-14-10-3-5-15(6-4-10)21(2,18)19/h7,10,14H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyNHPIMFITPPRZGR-UHFFFAOYSA-N
XLogP0.80
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119226417
5-[(2-bicyclo[2.2.1]heptanylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103254703
5-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103251961
methyl 2-methyl-5-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-3-carboxylate
CID 54950173
5-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103240552
2-methyl-5-[(methylsulfamoylamino)methyl]furan-3-carboxylic acid
CID 114805755
2-methyl-5-[[methyl-[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 125150141
5-[(1-cyclohexylethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103249941
2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]phenol
CID 43628772
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 47030573
methyl 2-methyl-5-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]furan-3-carboxylate
CID 55612623

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid (CID 103239396) is 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC2CCN(S(C)(=O)=O)CC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is NHPIMFITPPRZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9-12(13(16)17)7-11(20-9)8-14-10-3-5-15(6-4-10)21(2,18)19/h7,10,14H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103239396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).