2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide

C13H10Cl2FNO2S — CID 105400633

IUPAC2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CCl)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C13H10Cl2FNO2S/c14-8-9-2-1-3-11(6-9)17-20(18,19)13-7-10(16)4-5-12(13)15/h1-7,17H,8H2
InChIKeyVVVIGEOURCYQGJ-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.02
Rot. Bonds4

About 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide

2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide (PubChem CID 105400633) has the molecular formula C13H10Cl2FNO2S and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide
PubChem CID105400633
Molecular FormulaC13H10Cl2FNO2S
Molecular Weight334.20 g/mol
Exact Mass332.98
IUPAC Name2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CCl)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C13H10Cl2FNO2S/c14-8-9-2-1-3-11(6-9)17-20(18,19)13-7-10(16)4-5-12(13)15/h1-7,17H,8H2
InChIKeyVVVIGEOURCYQGJ-UHFFFAOYSA-N
XLogP4.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.02
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

2,4-dichloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 103089625
2-chloro-5-fluoro-N-phenylbenzenesulfonamide
CID 115610692
2-chloro-5-fluoro-N-(3-formylphenyl)benzenesulfonamide
CID 106912977
2-chloro-N-(3-fluorophenyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106060611
N-(4-bromo-3-fluorophenyl)-2-chloro-5-fluorobenzenesulfonamide
CID 115649180
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
N-(3-amino-5-fluorophenyl)-2-chloro-5-fluorobenzenesulfonamide
CID 107334204
N-[3-(aminomethyl)phenyl]-2-chlorobenzenesulfonamide
CID 63254779
2-chloro-5-fluoro-N-(6-fluoro-3-pyridinyl)benzenesulfonamide
CID 113259716
2-(aminomethyl)-N-(3-chlorophenyl)-5-fluorobenzenesulfonamide
CID 106060439
N-(3-bromo-4-methylphenyl)-2-chloro-5-fluorobenzenesulfonamide
CID 115610706
N-(4-amino-3-bromophenyl)-2-chloro-5-fluorobenzenesulfonamide
CID 105399595

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide (CID 105400633) is 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide is O=S(=O)(Nc1cccc(CCl)c1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide?
The InChIKey is VVVIGEOURCYQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO2S/c14-8-9-2-1-3-11(6-9)17-20(18,19)13-7-10(16)4-5-12(13)15/h1-7,17H,8H2.
What are the key properties of 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide?
2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide has a molecular weight of 334.20 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(chloromethyl)phenyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 105400633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).