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

C15H15BrFNO2S — CID 79671646

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C15H15BrFNO2S/c1-2-21(19,20)13-6-4-12(5-7-13)18-10-11-3-8-14(16)15(17)9-11/h3-9,18H,2,10H2,1H3
InChIKeyMBZPOHRXLATMPB-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.99
Rot. Bonds5

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

N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline (PubChem CID 79671646) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline
PubChem CID79671646
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C15H15BrFNO2S/c1-2-21(19,20)13-6-4-12(5-7-13)18-10-11-3-8-14(16)15(17)9-11/h3-9,18H,2,10H2,1H3
InChIKeyMBZPOHRXLATMPB-UHFFFAOYSA-N
XLogP3.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethylsulfonylanilino)methyl]-2-fluorophenol
CID 107685446
N-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 81431279
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
N-[(4-bromo-2-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 43234278
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
2-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]ethanol
CID 81002416
N-[(4-bromo-3-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 81436065
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 81432174
N-[4-[(4-bromo-3-fluoroanilino)methyl]phenyl]acetamide
CID 65435679
3-[(4-ethylsulfonylanilino)methyl]phenol
CID 43689674

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline (CID 79671646) is N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCc2ccc(Br)c(F)c2)cc1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline?
The InChIKey is MBZPOHRXLATMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-2-21(19,20)13-6-4-12(5-7-13)18-10-11-3-8-14(16)15(17)9-11/h3-9,18H,2,10H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline?
N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline has a molecular weight of 372.26 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 79671646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).