1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine

C17H17N3O2S — CID 66925169

IUPAC1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H17N3O2S/c1-18-11-14-10-17(15-6-5-9-19-12-15)20(13-14)23(21,22)16-7-3-2-4-8-16/h2-10,12-13,18H,11H2,1H3
InChIKeyTWXDBQCXJZKHNE-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.51
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine

1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 66925169) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine
PubChem CID66925169
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H17N3O2S/c1-18-11-14-10-17(15-6-5-9-19-12-15)20(13-14)23(21,22)16-7-3-2-4-8-16/h2-10,12-13,18H,11H2,1H3
InChIKeyTWXDBQCXJZKHNE-UHFFFAOYSA-N
XLogP2.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine (CID 66925169) is 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2)n(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is TWXDBQCXJZKHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-18-11-14-10-17(15-6-5-9-19-12-15)20(13-14)23(21,22)16-7-3-2-4-8-16/h2-10,12-13,18H,11H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine?
1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 327.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-pyridin-3-ylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66925169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).