2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline

C14H22FNO2S — CID 43717574

IUPAC2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline
SMILESCCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C14H22FNO2S/c1-4-5-6-7-11(2)16-14-10-12(19(3,17)18)8-9-13(14)15/h8-11,16H,4-7H2,1-3H3
InChIKeyIOVQTBPVXLWGHN-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.61
Rot. Bonds7

About 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline

2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline (PubChem CID 43717574) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline
PubChem CID43717574
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC Name2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline
SMILESCCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C14H22FNO2S/c1-4-5-6-7-11(2)16-14-10-12(19(3,17)18)8-9-13(14)15/h8-11,16H,4-7H2,1-3H3
InChIKeyIOVQTBPVXLWGHN-UHFFFAOYSA-N
XLogP3.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43717653
N-heptan-2-yl-2-methyl-5-methylsulfonylaniline
CID 43685058
2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43682127
2,5-difluoro-N-nonan-2-ylaniline
CID 43129763
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
5-bromo-2-fluoro-N-heptan-2-ylaniline
CID 43555241
2-fluoro-N-(3-methylbutan-2-yl)-5-methylsulfonylaniline
CID 43717671
(2S)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)hexanamide
CID 107144106
3-(heptan-2-ylamino)-4-methylbenzenesulfonamide
CID 43744136
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
2,4-difluoro-N-heptan-2-ylaniline
CID 43095629
2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylsulfonylaniline
CID 43717680

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline?
The IUPAC name of 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline (CID 43717574) is 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline.
What is the SMILES notation for 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline?
The canonical SMILES for 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline is CCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline?
The InChIKey is IOVQTBPVXLWGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-4-5-6-7-11(2)16-14-10-12(19(3,17)18)8-9-13(14)15/h8-11,16H,4-7H2,1-3H3.
What are the key properties of 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline?
2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline has a molecular weight of 287.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline is sourced from PubChem (CID 43717574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).