N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide

C11H14BrClFNO2S — CID 116816016

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H14BrClFNO2S/c12-10-3-4-11(14)9(7-10)8-15-18(16,17)6-2-1-5-13/h3-4,7,15H,1-2,5-6,8H2
InChIKeyYEWWPKOVTHDSTD-UHFFFAOYSA-N
MW358.66 g/mol
LogP3.03
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide

N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide (PubChem CID 116816016) has the molecular formula C11H14BrClFNO2S and a molecular weight of 358.66 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide
PubChem CID116816016
Molecular FormulaC11H14BrClFNO2S
Molecular Weight358.66 g/mol
Exact Mass356.96
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCc1cc(Br)ccc1F
InChIInChI=1S/C11H14BrClFNO2S/c12-10-3-4-11(14)9(7-10)8-15-18(16,17)6-2-1-5-13/h3-4,7,15H,1-2,5-6,8H2
InChIKeyYEWWPKOVTHDSTD-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]butane-1-sulfonamide
CID 47363963
4-[(5-bromo-2-fluorophenyl)methylsulfamoyl]butanoic acid
CID 61299271
N-[(4-bromophenyl)methyl]-4-chlorobutane-1-sulfonamide
CID 116815160
1-(5-bromo-2-fluorophenyl)-N-(methylsulfamoyl)methanamine
CID 114808753
N-[(2,5-difluorophenyl)methyl]butane-1-sulfonamide
CID 110780977
4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
CID 116815181
4-chloro-N-(2,4-dibromophenyl)butane-1-sulfonamide
CID 116815572
2-amino-5-bromo-N-[(5-bromo-2-fluorophenyl)methyl]benzenesulfonamide
CID 61298867
N-benzyl-4-chlorobutane-1-sulfonamide
CID 116814854
N-(5-bromo-2-fluorophenyl)-2-chloroethanesulfonamide
CID 107650897
4-chloro-N-(5-chloro-2-fluorophenyl)butane-1-sulfonamide
CID 116815061
2-chloro-N-[(2,4-difluorophenyl)methyl]ethanesulfonamide
CID 107651860

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide (CID 116816016) is N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide is O=S(=O)(CCCCCl)NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide?
The InChIKey is YEWWPKOVTHDSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFNO2S/c12-10-3-4-11(14)9(7-10)8-15-18(16,17)6-2-1-5-13/h3-4,7,15H,1-2,5-6,8H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide?
N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide has a molecular weight of 358.66 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-chlorobutane-1-sulfonamide is sourced from PubChem (CID 116816016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).