4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide

C12H14ClN3O2S — CID 61286100

IUPAC4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccn[nH]1)c1ccc(CCCl)cc1
InChIInChI=1S/C12H14ClN3O2S/c13-7-5-10-1-3-12(4-2-10)19(17,18)15-9-11-6-8-14-16-11/h1-4,6,8,15H,5,7,9H2,(H,14,16)
InChIKeyFMSQBZWYYYVPDD-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.67
Rot. Bonds6

About 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide

4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide (PubChem CID 61286100) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
PubChem CID61286100
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccn[nH]1)c1ccc(CCCl)cc1
InChIInChI=1S/C12H14ClN3O2S/c13-7-5-10-1-3-12(4-2-10)19(17,18)15-9-11-6-8-14-16-11/h1-4,6,8,15H,5,7,9H2,(H,14,16)
InChIKeyFMSQBZWYYYVPDD-UHFFFAOYSA-N
XLogP1.67
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.67
H-Bond Donors ≤ 52
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 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide (CID 61286100) is 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1ccn[nH]1)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is FMSQBZWYYYVPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-7-5-10-1-3-12(4-2-10)19(17,18)15-9-11-6-8-14-16-11/h1-4,6,8,15H,5,7,9H2,(H,14,16).
What are the key properties of 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide?
4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 299.78 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61286100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).