but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

C22H22FN3O7S — CID 66974660

IUPACbut-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2c(F)cccc2OC)n(S(=O)(=O)c2cccnc2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H18FN3O3S.C4H4O4/c1-20-10-13-9-16(18-15(19)6-3-7-17(18)25-2)22(12-13)26(23,24)14-5-4-8-21-11-14;5-3(6)1-2-4(7)8/h3-9,11-12,20H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBGHAZUQQJVMYBW-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.37
Rot. Bonds8

About but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 66974660) has the molecular formula C22H22FN3O7S and a molecular weight of 491.50 g/mol. Its IUPAC name is but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID66974660
Molecular FormulaC22H22FN3O7S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Namebut-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2c(F)cccc2OC)n(S(=O)(=O)c2cccnc2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H18FN3O3S.C4H4O4/c1-20-10-13-9-16(18-15(19)6-3-7-17(18)25-2)22(12-13)26(23,24)14-5-4-8-21-11-14;5-3(6)1-2-4(7)8/h3-9,11-12,20H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBGHAZUQQJVMYBW-UHFFFAOYSA-N
XLogP2.37
TPSA147.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (CID 66974660) is but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2c(F)cccc2OC)n(S(=O)(=O)c2cccnc2)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is BGHAZUQQJVMYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S.C4H4O4/c1-20-10-13-9-16(18-15(19)6-3-7-17(18)25-2)22(12-13)26(23,24)14-5-4-8-21-11-14;5-3(6)1-2-4(7)8/h3-9,11-12,20H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 491.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66974660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).