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

C16H16N4O2S — CID 66925305

IUPAC1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cncnc2)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N4O2S/c1-17-8-13-7-16(14-9-18-12-19-10-14)20(11-13)23(21,22)15-5-3-2-4-6-15/h2-7,9-12,17H,8H2,1H3
InChIKeyWPCOWZNZZJLLMO-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.90
Rot. Bonds5

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

1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 66925305) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine
PubChem CID66925305
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cncnc2)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N4O2S/c1-17-8-13-7-16(14-9-18-12-19-10-14)20(11-13)23(21,22)15-5-3-2-4-6-15/h2-7,9-12,17H,8H2,1H3
InChIKeyWPCOWZNZZJLLMO-UHFFFAOYSA-N
XLogP1.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine (CID 66925305) is 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cncnc2)n(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is WPCOWZNZZJLLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-17-8-13-7-16(14-9-18-12-19-10-14)20(11-13)23(21,22)15-5-3-2-4-6-15/h2-7,9-12,17H,8H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine?
1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 328.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66925305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).