but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine

C23H28FNO6S — CID 70090594

IUPACbut-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
SMILESCC(CCN(C)CCc1ccccc1)S(=O)(=O)c1ccc(F)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H24FNO2S.C4H4O4/c1-16(24(22,23)19-10-8-18(20)9-11-19)12-14-21(2)15-13-17-6-4-3-5-7-17;5-3(6)1-2-4(7)8/h3-11,16H,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGEROHBVOSLYCOP-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.26
Rot. Bonds10

About but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine

but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine (PubChem CID 70090594) has the molecular formula C23H28FNO6S and a molecular weight of 465.54 g/mol. Its IUPAC name is but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
PubChem CID70090594
Molecular FormulaC23H28FNO6S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Namebut-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
SMILESCC(CCN(C)CCc1ccccc1)S(=O)(=O)c1ccc(F)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H24FNO2S.C4H4O4/c1-16(24(22,23)19-10-8-18(20)9-11-19)12-14-21(2)15-13-17-6-4-3-5-7-17;5-3(6)1-2-4(7)8/h3-11,16H,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGEROHBVOSLYCOP-UHFFFAOYSA-N
XLogP3.26
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.26
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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Related Compounds

3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 70090592
but-2-enedioic acid;3-(2-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 70092954
(E)-4-[2-(4-fluorophenyl)ethyl-methylamino]but-2-enoic acid
CID 115237336
1-N-[2-(4-fluorophenyl)ethyl]-1-N-methylbutane-1,3-diamine
CID 115199612
N-[4-[methyl(2-phenylethyl)amino]butan-2-yl]-N-phenylpropanamide
CID 11724725
1-N-methyl-1-N-(2-phenylethyl)butane-1,3-diamine
CID 65488739
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
CID 70089949
N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 120649371
3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
CID 119362413
N-(2-aminoethyl)-3-(4-fluorophenyl)sulfonyl-2-methyl-N-(2-phenylethyl)propanamide
CID 120886222
(E)-4-(4-fluorophenyl)-N-methyl-4-phenyl-N-(2-phenylethyl)but-3-en-1-amine
CID 6444436

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine?
The IUPAC name of but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine (CID 70090594) is but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine.
What is the SMILES notation for but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine?
The canonical SMILES for but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine is CC(CCN(C)CCc1ccccc1)S(=O)(=O)c1ccc(F)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine?
The InChIKey is GEROHBVOSLYCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2S.C4H4O4/c1-16(24(22,23)19-10-8-18(20)9-11-19)12-14-21(2)15-13-17-6-4-3-5-7-17;5-3(6)1-2-4(7)8/h3-11,16H,12-15H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine?
but-2-enedioic acid;3-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine has a molecular weight of 465.54 g/mol, XLogP of 3.26, 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-(4-fluorophenyl)sulfonyl-N-methyl-N-(2-phenylethyl)butan-1-amine is sourced from PubChem (CID 70090594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).