4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide

C9H13Cl2N3O2S — CID 106315973

IUPAC4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCC1CC(Cl)C1
InChIInChI=1S/C9H13Cl2N3O2S/c1-14-9(8(11)5-12-14)17(15,16)13-4-6-2-7(10)3-6/h5-7,13H,2-4H2,1H3
InChIKeyJFXBLKWHOADDDQ-UHFFFAOYSA-N
MW298.20 g/mol
LogP1.37
Rot. Bonds4

About 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide

4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide (PubChem CID 106315973) has the molecular formula C9H13Cl2N3O2S and a molecular weight of 298.20 g/mol. Its IUPAC name is 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide
PubChem CID106315973
Molecular FormulaC9H13Cl2N3O2S
Molecular Weight298.20 g/mol
Exact Mass297.01
IUPAC Name4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)NCC1CC(Cl)C1
InChIInChI=1S/C9H13Cl2N3O2S/c1-14-9(8(11)5-12-14)17(15,16)13-4-6-2-7(10)3-6/h5-7,13H,2-4H2,1H3
InChIKeyJFXBLKWHOADDDQ-UHFFFAOYSA-N
XLogP1.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminocyclobutyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106315126
4-chloro-N-[(2-hydroxycyclopentyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150733
2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 106314133
2-[[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 106314134
4-chloro-N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106314920
4-chloro-N-(2-iodoethyl)-1-methylpyrazole-5-sulfonamide
CID 106316125
4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)-1-methylpyrazole-5-sulfonamide
CID 114150458
4-chloro-N-[(3,3-dimethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106315562
4-chloro-N-[(4-hydroxyphenyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150671
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methylpyrazole-5-sulfonamide
CID 106150690
4-chloro-N-(3-hydroxy-2,2-dimethylpropyl)-1-methylpyrazole-5-sulfonamide
CID 114150470
N-(3-bromo-2-methylpropyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide (CID 106315973) is 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)NCC1CC(Cl)C1.
What is the InChIKey of 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide?
The InChIKey is JFXBLKWHOADDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O2S/c1-14-9(8(11)5-12-14)17(15,16)13-4-6-2-7(10)3-6/h5-7,13H,2-4H2,1H3.
What are the key properties of 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide?
4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide has a molecular weight of 298.20 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chlorocyclobutyl)methyl]-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106315973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).