3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide

C11H16ClFN2O2S — CID 83069541

IUPAC3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide
SMILESCC(NCCCS(N)(=O)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H16ClFN2O2S/c1-8(15-5-2-6-18(14,16)17)9-3-4-10(12)11(13)7-9/h3-4,7-8,15H,2,5-6H2,1H3,(H2,14,16,17)
InChIKeyCBVJTXCDXMDVAS-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.81
Rot. Bonds6

About 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide

3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide (PubChem CID 83069541) has the molecular formula C11H16ClFN2O2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide
PubChem CID83069541
Molecular FormulaC11H16ClFN2O2S
Molecular Weight294.78 g/mol
Exact Mass294.06
IUPAC Name3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide
SMILESCC(NCCCS(N)(=O)=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H16ClFN2O2S/c1-8(15-5-2-6-18(14,16)17)9-3-4-10(12)11(13)7-9/h3-4,7-8,15H,2,5-6H2,1H3,(H2,14,16,17)
InChIKeyCBVJTXCDXMDVAS-UHFFFAOYSA-N
XLogP1.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide?
The IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide (CID 83069541) is 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide.
What is the SMILES notation for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide?
The canonical SMILES for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide is CC(NCCCS(N)(=O)=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide?
The InChIKey is CBVJTXCDXMDVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2O2S/c1-8(15-5-2-6-18(14,16)17)9-3-4-10(12)11(13)7-9/h3-4,7-8,15H,2,5-6H2,1H3,(H2,14,16,17).
What are the key properties of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide?
3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide has a molecular weight of 294.78 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]propane-1-sulfonamide is sourced from PubChem (CID 83069541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).