N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide

C15H16ClNO2S — CID 65032501

IUPACN-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(CCl)c2)cc1
InChIInChI=1S/C15H16ClNO2S/c1-12-5-7-15(8-6-12)20(18,19)17-11-14-4-2-3-13(9-14)10-16/h2-9,17H,10-11H2,1H3
InChIKeyBALQEHWNLGBOCW-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.21
Rot. Bonds5

About N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide

N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 65032501) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID65032501
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(CCl)c2)cc1
InChIInChI=1S/C15H16ClNO2S/c1-12-5-7-15(8-6-12)20(18,19)17-11-14-4-2-3-13(9-14)10-16/h2-9,17H,10-11H2,1H3
InChIKeyBALQEHWNLGBOCW-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethenylphenyl)methyl]-4-methylbenzenesulfonamide
CID 175348240
1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
CID 91934659
N-[[4-(chloromethyl)phenyl]methyl]-3-methylbenzenesulfonamide
CID 107234034
N-[[3-(chloromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
CID 65032352
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
N-(4-methylphenyl)-4-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109060662
N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
CID 65032551
N-[[3-(chloromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 65032752
N-[(3-chlorophenyl)methyl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 9209869
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
N-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 63311640

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide (CID 65032501) is N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cccc(CCl)c2)cc1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is BALQEHWNLGBOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-12-5-7-15(8-6-12)20(18,19)17-11-14-4-2-3-13(9-14)10-16/h2-9,17H,10-11H2,1H3.
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide?
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 309.82 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 65032501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).