N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline

C16H17BrFNO4S2 — CID 60519715

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCc2ccc(F)c(Br)c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H17BrFNO4S2/c1-24(20,21)12-4-6-15(16(10-12)25(2,22)23)19-8-7-11-3-5-14(18)13(17)9-11/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyLITPJVXNFADYBW-UHFFFAOYSA-N
MW450.35 g/mol
LogP3.05
Rot. Bonds6

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline

N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 60519715) has the molecular formula C16H17BrFNO4S2 and a molecular weight of 450.35 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID60519715
Molecular FormulaC16H17BrFNO4S2
Molecular Weight450.35 g/mol
Exact Mass448.98
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCc2ccc(F)c(Br)c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H17BrFNO4S2/c1-24(20,21)12-4-6-15(16(10-12)25(2,22)23)19-8-7-11-3-5-14(18)13(17)9-11/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyLITPJVXNFADYBW-UHFFFAOYSA-N
XLogP3.05
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline (CID 60519715) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline is CS(=O)(=O)c1ccc(NCCc2ccc(F)c(Br)c2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is LITPJVXNFADYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO4S2/c1-24(20,21)12-4-6-15(16(10-12)25(2,22)23)19-8-7-11-3-5-14(18)13(17)9-11/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 450.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 60519715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).