(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine

C22H22FN3O7S — CID 67397796

IUPAC(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(OC)c2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H18FN3O3S.C4H4O4/c1-20-11-13-9-17(16-7-4-8-21-18(16)19)22(12-13)26(23,24)15-6-3-5-14(10-15)25-2;5-3(6)1-2-4(7)8/h3-10,12,20H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFXOPLTOVDOTCGJ-WLHGVMLRSA-N
MW491.50 g/mol
LogP2.37
Rot. Bonds8

About (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine

(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 67397796) has the molecular formula C22H22FN3O7S and a molecular weight of 491.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID67397796
Molecular FormulaC22H22FN3O7S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(OC)c2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H18FN3O3S.C4H4O4/c1-20-11-13-9-17(16-7-4-8-21-18(16)19)22(12-13)26(23,24)15-6-3-5-14(10-15)25-2;5-3(6)1-2-4(7)8/h3-10,12,20H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFXOPLTOVDOTCGJ-WLHGVMLRSA-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67398175
[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate
CID 140530795
but-2-enedioic acid;1-[5-(2-fluoro-6-methoxyphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
CID 66974660
1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
CID 67084101
but-2-enedioic acid;3-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]pyridine-2-carbonitrile
CID 67400271
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310344
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate
CID 167299028
but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 67177729
1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
CID 171476002

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 67397796) is (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(OC)c2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is FXOPLTOVDOTCGJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H18FN3O3S.C4H4O4/c1-20-11-13-9-17(16-7-4-8-21-18(16)19)22(12-13)26(23,24)15-6-3-5-14(10-15)25-2;5-3(6)1-2-4(7)8/h3-10,12,20H,11H2,1-2H3;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-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine?
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-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 (E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67397796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).