N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide

C12H14ClF2NO3S — CID 106301392

IUPACN-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C12H14ClF2NO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-2-1-9(14)7-10(11)15/h1-2,7,16H,3-6,8H2
InChIKeyCYPAZVZVZNMQOW-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.03
Rot. Bonds4

About N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide

N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 106301392) has the molecular formula C12H14ClF2NO3S and a molecular weight of 325.76 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide
PubChem CID106301392
Molecular FormulaC12H14ClF2NO3S
Molecular Weight325.76 g/mol
Exact Mass325.04
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(F)cc1F
InChIInChI=1S/C12H14ClF2NO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-2-1-9(14)7-10(11)15/h1-2,7,16H,3-6,8H2
InChIKeyCYPAZVZVZNMQOW-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.03
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]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide (CID 106301392) is N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide is O=S(=O)(NC1(CCl)CCOCC1)c1ccc(F)cc1F.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is CYPAZVZVZNMQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)11-2-1-9(14)7-10(11)15/h1-2,7,16H,3-6,8H2.
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide?
N-[4-(chloromethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 325.76 g/mol, XLogP of 2.03, 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]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 106301392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).