4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid

C11H19NO5S — CID 115438630

IUPAC4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)CC2CC2)CCOCC1
InChIInChI=1S/C11H19NO5S/c13-10(14)11(3-5-17-6-4-11)8-12-18(15,16)7-9-1-2-9/h9,12H,1-8H2,(H,13,14)
InChIKeyPFAGZXNXBDJTPY-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.20
Rot. Bonds6

About 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid

4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid (PubChem CID 115438630) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid
PubChem CID115438630
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)CC2CC2)CCOCC1
InChIInChI=1S/C11H19NO5S/c13-10(14)11(3-5-17-6-4-11)8-12-18(15,16)7-9-1-2-9/h9,12H,1-8H2,(H,13,14)
InChIKeyPFAGZXNXBDJTPY-UHFFFAOYSA-N
XLogP0.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(piperidin-1-ylsulfonylamino)methyl]oxane-4-carboxylic acid
CID 115438600
4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 104963723
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[(4-bromophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438563
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[[(4-ethylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 114429382
1-[(oxan-4-ylamino)methyl]cyclopropane-1-carboxylic acid
CID 115242782
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127
4-[[[(2R)-piperidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 104914473
1-[(cyclopropylsulfonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441060
4-[[(3-fluorophenyl)sulfonylamino]methyl]oxane-4-carboxylic acid
CID 115438559
4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440404

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid (CID 115438630) is 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid is O=C(O)C1(CNS(=O)(=O)CC2CC2)CCOCC1.
What is the InChIKey of 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is PFAGZXNXBDJTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c13-10(14)11(3-5-17-6-4-11)8-12-18(15,16)7-9-1-2-9/h9,12H,1-8H2,(H,13,14).
What are the key properties of 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid?
4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 277.34 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylmethylsulfonylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).