6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid

C10H17N3O4S — CID 43361184

IUPAC6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid
SMILESCn1cc(S(=O)(=O)NCCCCCC(=O)O)cn1
InChIInChI=1S/C10H17N3O4S/c1-13-8-9(7-11-13)18(16,17)12-6-4-2-3-5-10(14)15/h7-8,12H,2-6H2,1H3,(H,14,15)
InChIKeyMICSFCJXFNHUOI-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.34
Rot. Bonds8

About 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid

6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid (PubChem CID 43361184) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid
PubChem CID43361184
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid
SMILESCn1cc(S(=O)(=O)NCCCCCC(=O)O)cn1
InChIInChI=1S/C10H17N3O4S/c1-13-8-9(7-11-13)18(16,17)12-6-4-2-3-5-10(14)15/h7-8,12H,2-6H2,1H3,(H,14,15)
InChIKeyMICSFCJXFNHUOI-UHFFFAOYSA-N
XLogP0.34
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid?
The IUPAC name of 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid (CID 43361184) is 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid is Cn1cc(S(=O)(=O)NCCCCCC(=O)O)cn1.
What is the InChIKey of 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid?
The InChIKey is MICSFCJXFNHUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-13-8-9(7-11-13)18(16,17)12-6-4-2-3-5-10(14)15/h7-8,12H,2-6H2,1H3,(H,14,15).
What are the key properties of 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid?
6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid has a molecular weight of 275.33 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrazol-4-yl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 43361184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).