2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide

C13H9Cl3FNO2S — CID 103089625

IUPAC2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CCl)c1)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H9Cl3FNO2S/c14-7-8-2-1-3-9(6-8)18-21(19,20)11-5-4-10(15)13(17)12(11)16/h1-6,18H,7H2
InChIKeyIZMGQBYWLSUTEO-UHFFFAOYSA-N
MW368.64 g/mol
LogP4.67
Rot. Bonds4

About 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide

2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide (PubChem CID 103089625) has the molecular formula C13H9Cl3FNO2S and a molecular weight of 368.64 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide
PubChem CID103089625
Molecular FormulaC13H9Cl3FNO2S
Molecular Weight368.64 g/mol
Exact Mass366.94
IUPAC Name2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CCl)c1)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H9Cl3FNO2S/c14-7-8-2-1-3-9(6-8)18-21(19,20)11-5-4-10(15)13(17)12(11)16/h1-6,18H,7H2
InChIKeyIZMGQBYWLSUTEO-UHFFFAOYSA-N
XLogP4.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide
CID 105400633
2,4-dichloro-3-fluoro-N-(3-hydroxyphenyl)benzenesulfonamide
CID 103088374
N-(3-bromo-4-chlorophenyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088310
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
N-[3-(aminomethyl)phenyl]-2-chlorobenzenesulfonamide
CID 63254779
N-(6-bromo-3-pyridinyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103223782
2-chloro-N-(3-fluorophenyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106060611
N-(2-bromo-5-fluorophenyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 107640855
2,3-dichloro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2107587
2,4-dichloro-3-fluoro-N-(3-hydroxy-2-pyridinyl)benzenesulfonamide
CID 103088425
N-(2-bromopentyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103089842
N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 107158110

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide (CID 103089625) is 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide is O=S(=O)(Nc1cccc(CCl)c1)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is IZMGQBYWLSUTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3FNO2S/c14-7-8-2-1-3-9(6-8)18-21(19,20)11-5-4-10(15)13(17)12(11)16/h1-6,18H,7H2.
What are the key properties of 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide?
2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 368.64 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103089625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).