N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide

C9H10BrClFNO2S — CID 89419957

IUPACN-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide
SMILESO=S(=O)(CCCCl)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C9H10BrClFNO2S/c10-8-6-7(2-3-9(8)12)13-16(14,15)5-1-4-11/h2-3,6,13H,1,4-5H2
InChIKeyKGJQYFKBMKNVMI-UHFFFAOYSA-N
MW330.61 g/mol
LogP2.96
Rot. Bonds5

About N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide

N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide (PubChem CID 89419957) has the molecular formula C9H10BrClFNO2S and a molecular weight of 330.61 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide
PubChem CID89419957
Molecular FormulaC9H10BrClFNO2S
Molecular Weight330.61 g/mol
Exact Mass328.93
IUPAC NameN-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide
SMILESO=S(=O)(CCCCl)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C9H10BrClFNO2S/c10-8-6-7(2-3-9(8)12)13-16(14,15)5-1-4-11/h2-3,6,13H,1,4-5H2
InChIKeyKGJQYFKBMKNVMI-UHFFFAOYSA-N
XLogP2.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide (CID 89419957) is N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide is O=S(=O)(CCCCl)Nc1ccc(F)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide?
The InChIKey is KGJQYFKBMKNVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFNO2S/c10-8-6-7(2-3-9(8)12)13-16(14,15)5-1-4-11/h2-3,6,13H,1,4-5H2.
What are the key properties of N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide?
N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide has a molecular weight of 330.61 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-3-chloropropane-1-sulfonamide is sourced from PubChem (CID 89419957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).