2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide

C13H15BrFN3O2S — CID 61069449

IUPAC2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCn1ccnc1)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFN3O2S/c14-12-9-11(15)3-4-13(12)21(19,20)17-5-1-2-7-18-8-6-16-10-18/h3-4,6,8-10,17H,1-2,5,7H2
InChIKeySKYVKSVWANHAAQ-UHFFFAOYSA-N
MW376.25 g/mol
LogP2.54
Rot. Bonds7

About 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide

2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide (PubChem CID 61069449) has the molecular formula C13H15BrFN3O2S and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide
PubChem CID61069449
Molecular FormulaC13H15BrFN3O2S
Molecular Weight376.25 g/mol
Exact Mass375.01
IUPAC Name2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCn1ccnc1)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFN3O2S/c14-12-9-11(15)3-4-13(12)21(19,20)17-5-1-2-7-18-8-6-16-10-18/h3-4,6,8-10,17H,1-2,5,7H2
InChIKeySKYVKSVWANHAAQ-UHFFFAOYSA-N
XLogP2.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 106029754
2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
CID 81427897
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
2-(aminomethyl)-5-fluoro-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018063
2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106018081
2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 4914515
2-bromo-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60823428
N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 61060719
2-chloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 3794536
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide (CID 61069449) is 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide is O=S(=O)(NCCCCn1ccnc1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide?
The InChIKey is SKYVKSVWANHAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2S/c14-12-9-11(15)3-4-13(12)21(19,20)17-5-1-2-7-18-8-6-16-10-18/h3-4,6,8-10,17H,1-2,5,7H2.
What are the key properties of 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide?
2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide has a molecular weight of 376.25 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide is sourced from PubChem (CID 61069449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).