N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide

C14H13ClFNO2S — CID 65032551

IUPACN-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CCl)c1)c1ccccc1F
InChIInChI=1S/C14H13ClFNO2S/c15-9-11-4-3-5-12(8-11)10-17-20(18,19)14-7-2-1-6-13(14)16/h1-8,17H,9-10H2
InChIKeyFBIBWENCNQBRQA-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.04
Rot. Bonds5

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

N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 65032551) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
PubChem CID65032551
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CCl)c1)c1ccccc1F
InChIInChI=1S/C14H13ClFNO2S/c15-9-11-4-3-5-12(8-11)10-17-20(18,19)14-7-2-1-6-13(14)16/h1-8,17H,9-10H2
InChIKeyFBIBWENCNQBRQA-UHFFFAOYSA-N
XLogP3.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.04
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-[(3-chloro-4-fluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 62537779
2-amino-N-benzyl-3-fluorobenzenesulfonamide
CID 62058430
N-[[4-(2-aminoethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
CID 62502665
N-[(3-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 81241692
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
2-fluoro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 60539439
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 5239900
N-[[3-(chloromethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 65032752
3,4-dichloro-N-[[3-(chloromethyl)phenyl]methyl]benzenesulfonamide
CID 65032700
2-fluoro-N-[[2-(furan-2-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 91630514
N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 80690880
2,5-difluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47155184

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide (CID 65032551) is N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCc1cccc(CCl)c1)c1ccccc1F.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is FBIBWENCNQBRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c15-9-11-4-3-5-12(8-11)10-17-20(18,19)14-7-2-1-6-13(14)16/h1-8,17H,9-10H2.
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide?
N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 313.78 g/mol, XLogP of 3.04, 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]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 65032551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).