N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide

C11H12ClN3O2S — CID 65032352

IUPACN-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NCc1cccc(CCl)c1)c1cn[nH]c1
InChIInChI=1S/C11H12ClN3O2S/c12-5-9-2-1-3-10(4-9)6-15-18(16,17)11-7-13-14-8-11/h1-4,7-8,15H,5-6H2,(H,13,14)
InChIKeySPKQAGVCLWYCJD-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.63
Rot. Bonds5

About N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide

N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide (PubChem CID 65032352) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
PubChem CID65032352
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(NCc1cccc(CCl)c1)c1cn[nH]c1
InChIInChI=1S/C11H12ClN3O2S/c12-5-9-2-1-3-10(4-9)6-15-18(16,17)11-7-13-14-8-11/h1-4,7-8,15H,5-6H2,(H,13,14)
InChIKeySPKQAGVCLWYCJD-UHFFFAOYSA-N
XLogP1.63
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.63
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

3,4-dichloro-N-[[3-(chloromethyl)phenyl]methyl]benzenesulfonamide
CID 65032700
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
N-(1H-pyrrol-3-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 106385116
N-[(2-chlorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 54934551
3-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897411
N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
CID 65032551
N-[[3-(chloromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 65032752
N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
CID 62050076
N-[(2,5-difluorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 63373518
N-[(2,4-difluorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62050435
N-(2-chloropropyl)-1H-pyrazole-4-sulfonamide
CID 65033570
N-(4-chloro-2-methylbutyl)-1H-pyrazole-4-sulfonamide
CID 66089488

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide (CID 65032352) is N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide is O=S(=O)(NCc1cccc(CCl)c1)c1cn[nH]c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is SPKQAGVCLWYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-5-9-2-1-3-10(4-9)6-15-18(16,17)11-7-13-14-8-11/h1-4,7-8,15H,5-6H2,(H,13,14).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide?
N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 285.76 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 65032352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).