N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide

C13H16ClN3O2S — CID 22207571

IUPACN-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCCn1cc(Cl)cn1
InChIInChI=1S/C13H16ClN3O2S/c14-13-9-15-17(10-13)8-4-7-16-20(18,19)11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2
InChIKeyOKJCLJJRJBRIIS-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.05
Rot. Bonds7

About N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide

N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide (PubChem CID 22207571) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide
PubChem CID22207571
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NCCCn1cc(Cl)cn1
InChIInChI=1S/C13H16ClN3O2S/c14-13-9-15-17(10-13)8-4-7-16-20(18,19)11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2
InChIKeyOKJCLJJRJBRIIS-UHFFFAOYSA-N
XLogP2.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.05
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 N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide (CID 22207571) is N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NCCCn1cc(Cl)cn1.
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide?
The InChIKey is OKJCLJJRJBRIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-13-9-15-17(10-13)8-4-7-16-20(18,19)11-12-5-2-1-3-6-12/h1-3,5-6,9-10,16H,4,7-8,11H2.
What are the key properties of N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide?
N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)propyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 22207571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).