but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine

C22H26FNO6S — CID 70092954

IUPACbut-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCS(=O)(=O)c1ccccc1F)CCc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H22FNO2S.C4H4O4/c1-20(14-12-16-8-3-2-4-9-16)13-7-15-23(21,22)18-11-6-5-10-17(18)19;5-3(6)1-2-4(7)8/h2-6,8-11H,7,12-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHGUITJBAQYQPSY-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.88
Rot. Bonds10

About but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine

but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine (PubChem CID 70092954) has the molecular formula C22H26FNO6S and a molecular weight of 451.52 g/mol. Its IUPAC name is but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
PubChem CID70092954
Molecular FormulaC22H26FNO6S
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Namebut-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
SMILESCN(CCCS(=O)(=O)c1ccccc1F)CCc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H22FNO2S.C4H4O4/c1-20(14-12-16-8-3-2-4-9-16)13-7-15-23(21,22)18-11-6-5-10-17(18)19;5-3(6)1-2-4(7)8/h2-6,8-11H,7,12-15H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyHGUITJBAQYQPSY-UHFFFAOYSA-N
XLogP2.88
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine?
The IUPAC name of but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine (CID 70092954) is but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine.
What is the SMILES notation for but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine?
The canonical SMILES for but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine is CN(CCCS(=O)(=O)c1ccccc1F)CCc1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine?
The InChIKey is HGUITJBAQYQPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2S.C4H4O4/c1-20(14-12-16-8-3-2-4-9-16)13-7-15-23(21,22)18-11-6-5-10-17(18)19;5-3(6)1-2-4(7)8/h2-6,8-11H,7,12-15H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine?
but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine has a molecular weight of 451.52 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine is sourced from PubChem (CID 70092954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).