4-decylsulfonylbutan-2-amine

C14H31NO2S — CID 81195492

IUPAC4-decylsulfonylbutan-2-amine
SMILESCCCCCCCCCCS(=O)(=O)CCC(C)N
InChIInChI=1S/C14H31NO2S/c1-3-4-5-6-7-8-9-10-12-18(16,17)13-11-14(2)15/h14H,3-13,15H2,1-2H3
InChIKeyDJESKZAHDTZZEQ-UHFFFAOYSA-N
MW277.47 g/mol
LogP3.28
Rot. Bonds12

About 4-decylsulfonylbutan-2-amine

4-decylsulfonylbutan-2-amine (PubChem CID 81195492) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is 4-decylsulfonylbutan-2-amine.

Molecular Properties

Compound Name4-decylsulfonylbutan-2-amine
PubChem CID81195492
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC Name4-decylsulfonylbutan-2-amine
SMILESCCCCCCCCCCS(=O)(=O)CCC(C)N
InChIInChI=1S/C14H31NO2S/c1-3-4-5-6-7-8-9-10-12-18(16,17)13-11-14(2)15/h14H,3-13,15H2,1-2H3
InChIKeyDJESKZAHDTZZEQ-UHFFFAOYSA-N
XLogP3.28
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 53.28
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

4-(2-ethylsulfonylethylsulfonyl)butan-2-amine
CID 81195480
1-octylsulfonylnonane
CID 19089492
4-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfonyl]butan-2-amine
CID 104568967
1-ethylsulfonylheptane
CID 19089519
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
(2S)-tetradecan-2-amine
CID 25021238
(2S)-tridecan-2-amine
CID 24884182
(2S)-nonadecan-2-amine
CID 94864909
8-propylsulfonyloctan-4-amine
CID 106732204
tetradecan-2-amine;hydrobromide
CID 175070931
dodecan-2-amine;hydrochloride
CID 86195878

Frequently Asked Questions

What is the IUPAC name of 4-decylsulfonylbutan-2-amine?
The IUPAC name of 4-decylsulfonylbutan-2-amine (CID 81195492) is 4-decylsulfonylbutan-2-amine.
What is the SMILES notation for 4-decylsulfonylbutan-2-amine?
The canonical SMILES for 4-decylsulfonylbutan-2-amine is CCCCCCCCCCS(=O)(=O)CCC(C)N.
What is the InChIKey of 4-decylsulfonylbutan-2-amine?
The InChIKey is DJESKZAHDTZZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-3-4-5-6-7-8-9-10-12-18(16,17)13-11-14(2)15/h14H,3-13,15H2,1-2H3.
What are the key properties of 4-decylsulfonylbutan-2-amine?
4-decylsulfonylbutan-2-amine has a molecular weight of 277.47 g/mol, XLogP of 3.28, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylsulfonylbutan-2-amine is sourced from PubChem (CID 81195492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).