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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
CID 87177450
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
CID 70089949
but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 70090594
6-(2-fluorophenyl)sulfonylhexan-3-one
CID 106807678
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
2-amino-2-methyl-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 65487093
(E)-but-2-enedioic acid;N-methyl-3-(7-methyl-1H-inden-2-yl)-N-(2-phenylethyl)propan-1-amine
CID 70363611
4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 6735055
N-benzyl-2-[5-hydroxypentyl(methyl)amino]-N-methylacetamide
CID 107204340
N-benzyl-N-methyl-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7326582
(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
CID 115237336
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 115177328

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).