N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide

C9H16ClN3O2S — CID 63396636

IUPACN-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H16ClN3O2S/c1-2-3-5-13(6-4-10)16(14,15)9-7-11-12-8-9/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyVJHFNTSUAUUUDK-UHFFFAOYSA-N
MW265.77 g/mol
LogP1.44
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide

N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide (PubChem CID 63396636) has the molecular formula C9H16ClN3O2S and a molecular weight of 265.77 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide
PubChem CID63396636
Molecular FormulaC9H16ClN3O2S
Molecular Weight265.77 g/mol
Exact Mass265.07
IUPAC NameN-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide
SMILESCCCCN(CCCl)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C9H16ClN3O2S/c1-2-3-5-13(6-4-10)16(14,15)9-7-11-12-8-9/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyVJHFNTSUAUUUDK-UHFFFAOYSA-N
XLogP1.44
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide (CID 63396636) is N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide is CCCCN(CCCl)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is VJHFNTSUAUUUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2S/c1-2-3-5-13(6-4-10)16(14,15)9-7-11-12-8-9/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide?
N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 265.77 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 63396636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).