N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide

C13H17ClFNO3S — CID 106301432

IUPACN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C13H17ClFNO3S/c1-10-8-11(15)2-3-12(10)20(17,18)16-13(9-14)4-6-19-7-5-13/h2-3,8,16H,4-7,9H2,1H3
InChIKeyXZYAIHHQQXVZFW-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.20
Rot. Bonds4

About N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide

N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 106301432) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID106301432
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C13H17ClFNO3S/c1-10-8-11(15)2-3-12(10)20(17,18)16-13(9-14)4-6-19-7-5-13/h2-3,8,16H,4-7,9H2,1H3
InChIKeyXZYAIHHQQXVZFW-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.20
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-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide (CID 106301432) is N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NC1(CCl)CCOCC1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is XZYAIHHQQXVZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-10-8-11(15)2-3-12(10)20(17,18)16-13(9-14)4-6-19-7-5-13/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide?
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.20, 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-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 106301432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).