1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide

C14H14BrFN2O2S — CID 61127181

IUPAC1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C14H14BrFN2O2S/c15-14-5-4-12(16)7-11(14)8-18-21(19,20)9-10-2-1-3-13(17)6-10/h1-7,18H,8-9,17H2
InChIKeyJBZREWHAXWMVSM-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.79
Rot. Bonds5

About 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide

1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide (PubChem CID 61127181) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide
PubChem CID61127181
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide
SMILESNc1cccc(CS(=O)(=O)NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C14H14BrFN2O2S/c15-14-5-4-12(16)7-11(14)8-18-21(19,20)9-10-2-1-3-13(17)6-10/h1-7,18H,8-9,17H2
InChIKeyJBZREWHAXWMVSM-UHFFFAOYSA-N
XLogP2.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide (CID 61127181) is 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide is Nc1cccc(CS(=O)(=O)NCc2cc(F)ccc2Br)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide?
The InChIKey is JBZREWHAXWMVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c15-14-5-4-12(16)7-11(14)8-18-21(19,20)9-10-2-1-3-13(17)6-10/h1-7,18H,8-9,17H2.
What are the key properties of 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide?
1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 61127181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).