(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine

C21H19FN2O6S2 — CID 68922845

IUPAC(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)s1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H15FN2O2S2.C4H4O4/c1-19-10-12-9-16(24(21,22)13-5-4-8-20-11-13)17(23-12)14-6-2-3-7-15(14)18;5-3(6)1-2-4(7)8/h2-9,11,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIFPLYSAMMDQSJJ-WLHGVMLRSA-N
MW478.52 g/mol
LogP3.21
Rot. Bonds7

About (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine

(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine (PubChem CID 68922845) has the molecular formula C21H19FN2O6S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine
PubChem CID68922845
Molecular FormulaC21H19FN2O6S2
Molecular Weight478.52 g/mol
Exact Mass478.07
IUPAC Name(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)s1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H15FN2O2S2.C4H4O4/c1-19-10-12-9-16(24(21,22)13-5-4-8-20-11-13)17(23-12)14-6-2-3-7-15(14)18;5-3(6)1-2-4(7)8/h2-9,11,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIFPLYSAMMDQSJJ-WLHGVMLRSA-N
XLogP3.21
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine 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

2-[5-(2-chloro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]ethylcarbamic acid
CID 87624081
(E)-but-2-enedioic acid;1,1,1-trideuterio-N-[deuterio-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]methanamine
CID 163322704
(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68750387
but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 173107977
1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 25234875
1-[5-(benzenesulfonyl)-1-(2,6-difluorophenyl)pyrazol-3-yl]-N-methylmethanamine;but-2-enedioic acid
CID 68748460
4-(2-fluorophenyl)-5-pyridin-3-ylsulfonylthiophene-2-carbaldehyde
CID 86631591
but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66974660
but-2-enedioic acid;1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 173069166
but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine
CID 68920428
but-2-enedioic acid;1-[4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophen-2-yl]-N-methylmethanamine
CID 68919622
but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
CID 67400271

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine (CID 68922845) is (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)s1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine?
The InChIKey is IFPLYSAMMDQSJJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H15FN2O2S2.C4H4O4/c1-19-10-12-9-16(24(21,22)13-5-4-8-20-11-13)17(23-12)14-6-2-3-7-15(14)18;5-3(6)1-2-4(7)8/h2-9,11,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine?
(E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine has a molecular weight of 478.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 68922845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).