but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

C21H19ClFN3O6S — CID 66974684

IUPACbut-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1Cl.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H15ClFN3O2S.C4H4O4/c1-20-10-12-9-16(14-6-2-3-7-15(14)19)22(17(12)18)25(23,24)13-5-4-8-21-11-13;5-3(6)1-2-4(7)8/h2-9,11,20H,10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXMGQBWGWJGYDQG-UHFFFAOYSA-N
MW495.92 g/mol
LogP3.01
Rot. Bonds7

About but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 66974684) has the molecular formula C21H19ClFN3O6S and a molecular weight of 495.92 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID66974684
Molecular FormulaC21H19ClFN3O6S
Molecular Weight495.92 g/mol
Exact Mass495.07
IUPAC Namebut-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1Cl.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H15ClFN3O2S.C4H4O4/c1-20-10-12-9-16(14-6-2-3-7-15(14)19)22(17(12)18)25(23,24)13-5-4-8-21-11-13;5-3(6)1-2-4(7)8/h2-9,11,20H,10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXMGQBWGWJGYDQG-UHFFFAOYSA-N
XLogP3.01
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (CID 66974684) is but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1Cl.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is XMGQBWGWJGYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S.C4H4O4/c1-20-10-12-9-16(14-6-2-3-7-15(14)19)22(17(12)18)25(23,24)13-5-4-8-21-11-13;5-3(6)1-2-4(7)8/h2-9,11,20H,10H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 495.92 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[2-chloro-5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66974684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).