(E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine

C22H23N3O6S — CID 46908497

IUPAC(E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2ccccc2C)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H19N3O2S.C4H4O4/c1-14-6-3-4-8-17(14)18-10-15(11-19-2)13-21(18)24(22,23)16-7-5-9-20-12-16;5-3(6)1-2-4(7)8/h3-10,12-13,19H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUYHSRCYYCBNBKE-WLHGVMLRSA-N
MW457.51 g/mol
LogP2.53
Rot. Bonds7

About (E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine

(E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine (PubChem CID 46908497) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
PubChem CID46908497
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name(E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
SMILESCNCc1cc(-c2ccccc2C)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H19N3O2S.C4H4O4/c1-14-6-3-4-8-17(14)18-10-15(11-19-2)13-21(18)24(22,23)16-7-5-9-20-12-16;5-3(6)1-2-4(7)8/h3-10,12-13,19H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUYHSRCYYCBNBKE-WLHGVMLRSA-N
XLogP2.53
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.53
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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Related Compounds

Vonoprazan
CID 15981397
Vonoprazan Fumarate
CID 45375887
(E)-3-(4-methyl-3-(N-(pyridin-3-ylmethyl)sulfamoyl)phenyl)acrylic acid
CID 940354
1-[1-(benzenesulfonyl)-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
CID 25002632
N-methyl-1-[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine
CID 25002636
N-methyl-1-(5-phenyl-1-pyridin-3-ylsulfonylpyrrol-3-yl)methanamine;dihydrochloride
CID 57522264
N-Methyl-1-{1-(pyridin-3-ylsulfonyl)-5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methanamine dihydrochloride
CID 57522372
(E)-but-2-enedioic acid;2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]benzonitrile
CID 57522374
N-methyl-1-[1-[(6-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methanamine;dihydrochloride
CID 57522479
1-[5-(4-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine dihydrochloride
CID 57522485
1-[5-(3-Fluorophenyl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine hydrochloride
CID 57522487
N-Methyl-1-(5-phenyl-1-(phenylsulfonyl)-1H-pyrrol-3-yl)methanamine
CID 66924739

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine?
The IUPAC name of (E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine (CID 46908497) is (E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine is CNCc1cc(-c2ccccc2C)n(S(=O)(=O)c2cccnc2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine?
The InChIKey is UYHSRCYYCBNBKE-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H19N3O2S.C4H4O4/c1-14-6-3-4-8-17(14)18-10-15(11-19-2)13-21(18)24(22,23)16-7-5-9-20-12-16;5-3(6)1-2-4(7)8/h3-10,12-13,19H,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;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine?
(E)-but-2-enedioic acid;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine has a molecular weight of 457.51 g/mol, XLogP of 2.53, 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;N-methyl-1-[5-(2-methylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methanamine is sourced from PubChem (CID 46908497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).