2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline

C14H21FN2O3S — CID 5205949

IUPAC2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCCN2CCOCC2)c(F)c1
InChIInChI=1S/C14H21FN2O3S/c1-21(18,19)12-3-4-14(13(15)11-12)16-5-2-6-17-7-9-20-10-8-17/h3-4,11,16H,2,5-10H2,1H3
InChIKeyFUCQUJILJJONGW-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.36
Rot. Bonds6

About 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline

2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline (PubChem CID 5205949) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline
PubChem CID5205949
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCCN2CCOCC2)c(F)c1
InChIInChI=1S/C14H21FN2O3S/c1-21(18,19)12-3-4-14(13(15)11-12)16-5-2-6-17-7-9-20-10-8-17/h3-4,11,16H,2,5-10H2,1H3
InChIKeyFUCQUJILJJONGW-UHFFFAOYSA-N
XLogP1.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline?
The IUPAC name of 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline (CID 5205949) is 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline.
What is the SMILES notation for 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline?
The canonical SMILES for 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline is CS(=O)(=O)c1ccc(NCCCN2CCOCC2)c(F)c1.
What is the InChIKey of 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline?
The InChIKey is FUCQUJILJJONGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-21(18,19)12-3-4-14(13(15)11-12)16-5-2-6-17-7-9-20-10-8-17/h3-4,11,16H,2,5-10H2,1H3.
What are the key properties of 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline?
2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline has a molecular weight of 316.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)aniline is sourced from PubChem (CID 5205949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).