4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide

C13H11Cl2NO2S — CID 65031117

IUPAC4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl2NO2S/c14-9-10-1-5-12(6-2-10)16-19(17,18)13-7-3-11(15)4-8-13/h1-8,16H,9H2
InChIKeyDNJBJRXTPOBEMH-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.88
Rot. Bonds4

About 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide

4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide (PubChem CID 65031117) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide
PubChem CID65031117
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Name4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl2NO2S/c14-9-10-1-5-12(6-2-10)16-19(17,18)13-7-3-11(15)4-8-13/h1-8,16H,9H2
InChIKeyDNJBJRXTPOBEMH-UHFFFAOYSA-N
XLogP3.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.88
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

4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747
4-chloro-N-(4-propylphenyl)benzenesulfonamide
CID 167013208
4-(3-aminopropyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 106060775
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
N-(4-chlorophenyl)-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106060850
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-[(4-chlorophenyl)sulfonylamino]-N-ethylbenzenesulfonamide
CID 22203365
N-[4-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65031273
4-chloro-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide
CID 5010043
N-[4-[(4-chlorophenyl)methylamino]phenyl]benzenesulfonamide
CID 112982611
4-chloro-N-[4-(propan-2-ylamino)phenyl]benzenesulfonamide
CID 112979886

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide (CID 65031117) is 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide?
The InChIKey is DNJBJRXTPOBEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c14-9-10-1-5-12(6-2-10)16-19(17,18)13-7-3-11(15)4-8-13/h1-8,16H,9H2.
What are the key properties of 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide?
4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide has a molecular weight of 316.21 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 65031117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).