4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine

C16H26FNO2S — CID 106730134

IUPAC4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine
SMILESCCNCC(CCS(=O)(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H26FNO2S/c1-5-18-12-14(13-6-8-15(17)9-7-13)10-11-21(19,20)16(2,3)4/h6-9,14,18H,5,10-12H2,1-4H3
InChIKeyCEYAZMMFZDSNOQ-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.12
Rot. Bonds7

About 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine

4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine (PubChem CID 106730134) has the molecular formula C16H26FNO2S and a molecular weight of 315.45 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine
PubChem CID106730134
Molecular FormulaC16H26FNO2S
Molecular Weight315.45 g/mol
Exact Mass315.17
IUPAC Name4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine
SMILESCCNCC(CCS(=O)(=O)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H26FNO2S/c1-5-18-12-14(13-6-8-15(17)9-7-13)10-11-21(19,20)16(2,3)4/h6-9,14,18H,5,10-12H2,1-4H3
InChIKeyCEYAZMMFZDSNOQ-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine?
The IUPAC name of 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine (CID 106730134) is 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine.
What is the SMILES notation for 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine?
The canonical SMILES for 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine is CCNCC(CCS(=O)(=O)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine?
The InChIKey is CEYAZMMFZDSNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNO2S/c1-5-18-12-14(13-6-8-15(17)9-7-13)10-11-21(19,20)16(2,3)4/h6-9,14,18H,5,10-12H2,1-4H3.
What are the key properties of 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine?
4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine has a molecular weight of 315.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-N-ethyl-2-(4-fluorophenyl)butan-1-amine is sourced from PubChem (CID 106730134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).