N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide

C12H15ClFNO3S — CID 114170671

IUPACN-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C12H15ClFNO3S/c13-9-12(5-7-18-8-6-12)15-19(16,17)11-3-1-10(14)2-4-11/h1-4,15H,5-9H2
InChIKeyCAMASMUZOVRHKM-UHFFFAOYSA-N
MW307.77 g/mol
LogP1.89
Rot. Bonds4

About N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide

N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 114170671) has the molecular formula C12H15ClFNO3S and a molecular weight of 307.77 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide
PubChem CID114170671
Molecular FormulaC12H15ClFNO3S
Molecular Weight307.77 g/mol
Exact Mass307.04
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C12H15ClFNO3S/c13-9-12(5-7-18-8-6-12)15-19(16,17)11-3-1-10(14)2-4-11/h1-4,15H,5-9H2
InChIKeyCAMASMUZOVRHKM-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide (CID 114170671) is N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide is O=S(=O)(NC1(CCl)CCOCC1)c1ccc(F)cc1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is CAMASMUZOVRHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3S/c13-9-12(5-7-18-8-6-12)15-19(16,17)11-3-1-10(14)2-4-11/h1-4,15H,5-9H2.
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide?
N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide has a molecular weight of 307.77 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 114170671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).