N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide

C12H14ClN3O2S — CID 65031617

IUPACN-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)Nc1ccccc1C(C)Cl
InChIInChI=1S/C12H14ClN3O2S/c1-8(13)10-5-3-4-6-11(10)16-19(17,18)12-7-14-15-9(12)2/h3-8,16H,1-2H3,(H,14,15)
InChIKeySKRZKHHOQPHAPZ-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.82
Rot. Bonds4

About N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide

N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 65031617) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID65031617
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC NameN-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)Nc1ccccc1C(C)Cl
InChIInChI=1S/C12H14ClN3O2S/c1-8(13)10-5-3-4-6-11(10)16-19(17,18)12-7-14-15-9(12)2/h3-8,16H,1-2H3,(H,14,15)
InChIKeySKRZKHHOQPHAPZ-UHFFFAOYSA-N
XLogP2.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54929959
5-methyl-N-(2-propan-2-yloxyphenyl)-1H-pyrazole-4-sulfonamide
CID 61274811
2-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenesulfonyl fluoride
CID 116814332
N-(2-cyanophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54930145
5-methyl-N-[2-(methylaminomethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 60910701
N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 65031566
N-[2-(2-methoxyethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 102846902
5-methyl-N-(2-propoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 61248809
N-(4-chloro-3-pyridinyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 83167318
2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 61275775
N-isoquinolin-5-yl-5-methyl-1H-pyrazole-4-sulfonamide
CID 60911353
N-(2-chloro-6-methylphenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 66257339

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide (CID 65031617) is N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]ncc1S(=O)(=O)Nc1ccccc1C(C)Cl.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is SKRZKHHOQPHAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-8(13)10-5-3-4-6-11(10)16-19(17,18)12-7-14-15-9(12)2/h3-8,16H,1-2H3,(H,14,15).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide?
N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 299.78 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 65031617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).