3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine

C12H18FNO2S — CID 90128249

IUPAC3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine
SMILESCc1cc(F)cc(S(=O)(=O)C(C)(C)CCN)c1
InChIInChI=1S/C12H18FNO2S/c1-9-6-10(13)8-11(7-9)17(15,16)12(2,3)4-5-14/h6-8H,4-5,14H2,1-3H3
InChIKeyVNXFSJRMBNWURH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.04
Rot. Bonds4

About 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine

3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine (PubChem CID 90128249) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine
PubChem CID90128249
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine
SMILESCc1cc(F)cc(S(=O)(=O)C(C)(C)CCN)c1
InChIInChI=1S/C12H18FNO2S/c1-9-6-10(13)8-11(7-9)17(15,16)12(2,3)4-5-14/h6-8H,4-5,14H2,1-3H3
InChIKeyVNXFSJRMBNWURH-UHFFFAOYSA-N
XLogP2.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine (CID 90128249) is 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine is Cc1cc(F)cc(S(=O)(=O)C(C)(C)CCN)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine?
The InChIKey is VNXFSJRMBNWURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-9-6-10(13)8-11(7-9)17(15,16)12(2,3)4-5-14/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine?
3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)sulfonyl-3-methylbutan-1-amine is sourced from PubChem (CID 90128249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).