N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline

C15H16FNO4S2 — CID 17452119

IUPACN-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCc2ccccc2F)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H16FNO4S2/c1-22(18,19)12-7-8-14(15(9-12)23(2,20)21)17-10-11-5-3-4-6-13(11)16/h3-9,17H,10H2,1-2H3
InChIKeyKVCQBSULXDSXQJ-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.24
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline

N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 17452119) has the molecular formula C15H16FNO4S2 and a molecular weight of 357.43 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID17452119
Molecular FormulaC15H16FNO4S2
Molecular Weight357.43 g/mol
Exact Mass357.05
IUPAC NameN-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCc2ccccc2F)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H16FNO4S2/c1-22(18,19)12-7-8-14(15(9-12)23(2,20)21)17-10-11-5-3-4-6-13(11)16/h3-9,17H,10H2,1-2H3
InChIKeyKVCQBSULXDSXQJ-UHFFFAOYSA-N
XLogP2.24
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline (CID 17452119) is N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline is CS(=O)(=O)c1ccc(NCc2ccccc2F)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is KVCQBSULXDSXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4S2/c1-22(18,19)12-7-8-14(15(9-12)23(2,20)21)17-10-11-5-3-4-6-13(11)16/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 357.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 17452119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).