3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide

C8H14ClN3O2S — CID 61348916

IUPAC3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide
SMILESCn1cc(CNS(=O)(=O)CCCCl)cn1
InChIInChI=1S/C8H14ClN3O2S/c1-12-7-8(5-10-12)6-11-15(13,14)4-2-3-9/h5,7,11H,2-4,6H2,1H3
InChIKeyKRNKQUYFHIEXHR-UHFFFAOYSA-N
MW251.74 g/mol
LogP0.47
Rot. Bonds6

About 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide

3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide (PubChem CID 61348916) has the molecular formula C8H14ClN3O2S and a molecular weight of 251.74 g/mol. Its IUPAC name is 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide
PubChem CID61348916
Molecular FormulaC8H14ClN3O2S
Molecular Weight251.74 g/mol
Exact Mass251.05
IUPAC Name3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide
SMILESCn1cc(CNS(=O)(=O)CCCCl)cn1
InChIInChI=1S/C8H14ClN3O2S/c1-12-7-8(5-10-12)6-11-15(13,14)4-2-3-9/h5,7,11H,2-4,6H2,1H3
InChIKeyKRNKQUYFHIEXHR-UHFFFAOYSA-N
XLogP0.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide (CID 61348916) is 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide is Cn1cc(CNS(=O)(=O)CCCCl)cn1.
What is the InChIKey of 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide?
The InChIKey is KRNKQUYFHIEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClN3O2S/c1-12-7-8(5-10-12)6-11-15(13,14)4-2-3-9/h5,7,11H,2-4,6H2,1H3.
What are the key properties of 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide?
3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide has a molecular weight of 251.74 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-methylpyrazol-4-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 61348916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).