N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide

C13H10BrFINO2S — CID 3790083

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(Br)c1)c1ccc(I)cc1
InChIInChI=1S/C13H10BrFINO2S/c14-12-7-9(1-6-13(12)15)8-17-20(18,19)11-4-2-10(16)3-5-11/h1-7,17H,8H2
InChIKeyWMTGJZAUKIKHER-UHFFFAOYSA-N
MW470.10 g/mol
LogP3.67
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide

N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide (PubChem CID 3790083) has the molecular formula C13H10BrFINO2S and a molecular weight of 470.10 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide
PubChem CID3790083
Molecular FormulaC13H10BrFINO2S
Molecular Weight470.10 g/mol
Exact Mass468.86
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc(F)c(Br)c1)c1ccc(I)cc1
InChIInChI=1S/C13H10BrFINO2S/c14-12-7-9(1-6-13(12)15)8-17-20(18,19)11-4-2-10(16)3-5-11/h1-7,17H,8H2
InChIKeyWMTGJZAUKIKHER-UHFFFAOYSA-N
XLogP3.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.10
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-phenylethyl)benzenesulfonamide
CID 795722
2-bromo-N-phenethylbenzenesulfonamide
CID 3740348
N-benzyl-4-bromo-2-methylbenzenesulfonamide
CID 760027
2-Bromo-N-(4-fluorobenzyl)benzenesulfonamide
CID 4825019
2-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 25146907
2,4-dibromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 42628501
2-bromo-4-fluoro-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 44601977
N-benzyl-2-bromobenzenesulfonamide
CID 7938012
N-Benzyl-4-bromobenzenesulfonamide
CID 571651
N-benzyl-2,5-dibromobenzenesulfonamide
CID 7749529
N-benzyl-2-bromo-4-fluorobenzenesulfonamide
CID 16060325
4-bromo-N-(1-phenylethyl)benzenesulfonamide
CID 2841713

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide (CID 3790083) is N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide is O=S(=O)(NCc1ccc(F)c(Br)c1)c1ccc(I)cc1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide?
The InChIKey is WMTGJZAUKIKHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFINO2S/c14-12-7-9(1-6-13(12)15)8-17-20(18,19)11-4-2-10(16)3-5-11/h1-7,17H,8H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide?
N-[(3-bromo-4-fluorophenyl)methyl]-4-iodobenzenesulfonamide has a molecular weight of 470.10 g/mol, XLogP of 3.67, 4 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)methyl]-4-iodobenzenesulfonamide is sourced from PubChem (CID 3790083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).