3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide

C12H13ClFN3O2S — CID 39655309

IUPAC3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1cccn1)c1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFN3O2S/c13-10-4-1-5-11(12(10)14)20(18,19)16-7-3-9-17-8-2-6-15-17/h1-2,4-6,8,16H,3,7,9H2
InChIKeyWESJUMOJUOJNCU-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.04
Rot. Bonds6

About 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide

3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide (PubChem CID 39655309) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
PubChem CID39655309
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC Name3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1cccn1)c1cccc(Cl)c1F
InChIInChI=1S/C12H13ClFN3O2S/c13-10-4-1-5-11(12(10)14)20(18,19)16-7-3-9-17-8-2-6-15-17/h1-2,4-6,8,16H,3,7,9H2
InChIKeyWESJUMOJUOJNCU-UHFFFAOYSA-N
XLogP2.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide (CID 39655309) is 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCn1cccn1)c1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide?
The InChIKey is WESJUMOJUOJNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c13-10-4-1-5-11(12(10)14)20(18,19)16-7-3-9-17-8-2-6-15-17/h1-2,4-6,8,16H,3,7,9H2.
What are the key properties of 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide?
3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide has a molecular weight of 317.77 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 39655309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).