5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid

C12H18N2O5S — CID 75356375

IUPAC5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)N2CCCCCC2)o1
InChIInChI=1S/C12H18N2O5S/c15-12(16)11-6-5-10(19-11)9-13-20(17,18)14-7-3-1-2-4-8-14/h5-6,13H,1-4,7-9H2,(H,15,16)
InChIKeyGBXWRYNVFGENQW-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.19
Rot. Bonds5

About 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid

5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid (PubChem CID 75356375) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid
PubChem CID75356375
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)N2CCCCCC2)o1
InChIInChI=1S/C12H18N2O5S/c15-12(16)11-6-5-10(19-11)9-13-20(17,18)14-7-3-1-2-4-8-14/h5-6,13H,1-4,7-9H2,(H,15,16)
InChIKeyGBXWRYNVFGENQW-UHFFFAOYSA-N
XLogP1.19
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2,6-dimethylmorpholin-4-yl)sulfonylamino]methyl]furan-2-carboxylic acid
CID 79993346
N-benzylpiperidine-1-sulfonamide
CID 2989594
5-[[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246200
N-[(4-bromophenyl)methyl]azepane-1-sulfonamide
CID 55223918
N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
5-[(methylsulfonylmethylsulfonylamino)methyl]furan-2-carboxylic acid
CID 82839821
2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid
CID 166295198
1-[(5-tert-butylfuran-2-yl)methylsulfamoyl]piperidine-4-carboxylic acid
CID 154802558
5-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 55203550
5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 120527275
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284
5-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]furan-2-carboxylic acid
CID 104709706

Frequently Asked Questions

What is the IUPAC name of 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid (CID 75356375) is 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNS(=O)(=O)N2CCCCCC2)o1.
What is the InChIKey of 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid?
The InChIKey is GBXWRYNVFGENQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c15-12(16)11-6-5-10(19-11)9-13-20(17,18)14-7-3-1-2-4-8-14/h5-6,13H,1-4,7-9H2,(H,15,16).
What are the key properties of 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid?
5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid has a molecular weight of 302.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 75356375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).