N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide

C10H12BrClFNO2S — CID 172569909

IUPACN-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide
SMILESCCC(C)S(=O)(=O)Nc1cc(Cl)cc(Br)c1F
InChIInChI=1S/C10H12BrClFNO2S/c1-3-6(2)17(15,16)14-9-5-7(12)4-8(11)10(9)13/h4-6,14H,3H2,1-2H3
InChIKeyKJXJJBXKHZUUAG-UHFFFAOYSA-N
MW344.63 g/mol
LogP3.78
Rot. Bonds4

About N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide

N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide (PubChem CID 172569909) has the molecular formula C10H12BrClFNO2S and a molecular weight of 344.63 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide
PubChem CID172569909
Molecular FormulaC10H12BrClFNO2S
Molecular Weight344.63 g/mol
Exact Mass342.94
IUPAC NameN-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide
SMILESCCC(C)S(=O)(=O)Nc1cc(Cl)cc(Br)c1F
InChIInChI=1S/C10H12BrClFNO2S/c1-3-6(2)17(15,16)14-9-5-7(12)4-8(11)10(9)13/h4-6,14H,3H2,1-2H3
InChIKeyKJXJJBXKHZUUAG-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.63
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide?
The IUPAC name of N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide (CID 172569909) is N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide.
What is the SMILES notation for N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide?
The canonical SMILES for N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide is CCC(C)S(=O)(=O)Nc1cc(Cl)cc(Br)c1F.
What is the InChIKey of N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide?
The InChIKey is KJXJJBXKHZUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClFNO2S/c1-3-6(2)17(15,16)14-9-5-7(12)4-8(11)10(9)13/h4-6,14H,3H2,1-2H3.
What are the key properties of N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide?
N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide has a molecular weight of 344.63 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-fluorophenyl)butane-2-sulfonamide is sourced from PubChem (CID 172569909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).