N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide

C14H13Cl2NO2S — CID 163288986

IUPACN-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2CCl)cc1
InChIInChI=1S/C14H13Cl2NO2S/c1-10-2-5-13(6-3-10)20(18,19)17-14-7-4-12(16)8-11(14)9-15/h2-8,17H,9H2,1H3
InChIKeyBOQBVOOSULLDSX-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.19
Rot. Bonds4

About N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide

N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 163288986) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID163288986
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC NameN-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2CCl)cc1
InChIInChI=1S/C14H13Cl2NO2S/c1-10-2-5-13(6-3-10)20(18,19)17-14-7-4-12(16)8-11(14)9-15/h2-8,17H,9H2,1H3
InChIKeyBOQBVOOSULLDSX-UHFFFAOYSA-N
XLogP4.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.19
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

N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
4-chloro-2-[(4-methylphenyl)sulfonylamino]benzoyl chloride
CID 12750523
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370059
N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
CID 39875442
N-[5-chloro-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169373372
N-[4-(4-chlorophenyl)-2-cyanophenyl]-4-methylbenzenesulfonamide
CID 169373249
N-[(2,4-dichlorophenyl)methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062771
N-(2,4-dichlorophenyl)-4-methylsulfonylbenzenesulfonamide
CID 46534846

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide (CID 163288986) is N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2CCl)cc1.
What is the InChIKey of N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is BOQBVOOSULLDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-10-2-5-13(6-3-10)20(18,19)17-14-7-4-12(16)8-11(14)9-15/h2-8,17H,9H2,1H3.
What are the key properties of N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide?
N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 330.24 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(chloromethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 163288986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).