3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide

C9H16ClN3O2S — CID 79585710

IUPAC3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)Cc1cn[nH]c1
InChIInChI=1S/C9H16ClN3O2S/c1-8(3-10)7-16(14,15)13(2)6-9-4-11-12-5-9/h4-5,8H,3,6-7H2,1-2H3,(H,11,12)
InChIKeyBQIMILZVTHXIPV-UHFFFAOYSA-N
MW265.77 g/mol
LogP1.05
Rot. Bonds6

About 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide

3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide (PubChem CID 79585710) has the molecular formula C9H16ClN3O2S and a molecular weight of 265.77 g/mol. Its IUPAC name is 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide
PubChem CID79585710
Molecular FormulaC9H16ClN3O2S
Molecular Weight265.77 g/mol
Exact Mass265.07
IUPAC Name3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)Cc1cn[nH]c1
InChIInChI=1S/C9H16ClN3O2S/c1-8(3-10)7-16(14,15)13(2)6-9-4-11-12-5-9/h4-5,8H,3,6-7H2,1-2H3,(H,11,12)
InChIKeyBQIMILZVTHXIPV-UHFFFAOYSA-N
XLogP1.05
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 51.05
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 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide (CID 79585710) is 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)N(C)Cc1cn[nH]c1.
What is the InChIKey of 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide?
The InChIKey is BQIMILZVTHXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O2S/c1-8(3-10)7-16(14,15)13(2)6-9-4-11-12-5-9/h4-5,8H,3,6-7H2,1-2H3,(H,11,12).
What are the key properties of 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide?
3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide has a molecular weight of 265.77 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide is sourced from PubChem (CID 79585710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).