2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide

C12H13Cl3FNO3S — CID 106301410

IUPAC2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H13Cl3FNO3S/c13-7-12(3-5-20-6-4-12)17-21(18,19)9-2-1-8(14)11(16)10(9)15/h1-2,17H,3-7H2
InChIKeyODIDTPFUPRTJAR-UHFFFAOYSA-N
MW376.66 g/mol
LogP3.20
Rot. Bonds4

About 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide

2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide (PubChem CID 106301410) has the molecular formula C12H13Cl3FNO3S and a molecular weight of 376.66 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide
PubChem CID106301410
Molecular FormulaC12H13Cl3FNO3S
Molecular Weight376.66 g/mol
Exact Mass374.97
IUPAC Name2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C12H13Cl3FNO3S/c13-7-12(3-5-20-6-4-12)17-21(18,19)9-2-1-8(14)11(16)10(9)15/h1-2,17H,3-7H2
InChIKeyODIDTPFUPRTJAR-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.66
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide (CID 106301410) is 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide is O=S(=O)(NC1(CCl)CCOCC1)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide?
The InChIKey is ODIDTPFUPRTJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3FNO3S/c13-7-12(3-5-20-6-4-12)17-21(18,19)9-2-1-8(14)11(16)10(9)15/h1-2,17H,3-7H2.
What are the key properties of 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide?
2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide has a molecular weight of 376.66 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 106301410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).