N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide

C52H48N8O6S2 — CID 91110055

IUPACN-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
SMILESCC(=O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(=O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/2C26H24N4O3S/c2*1-20(31)15-22-5-2-6-23(16-22)19-30(34(32,33)25-7-3-12-27-17-25)18-21-8-10-24(11-9-21)26-28-13-4-14-29-26/h2*2-14,16-17H,15,18-19H2,1H3
InChIKeyDLTJLUWUZPPAIC-UHFFFAOYSA-N
MW945.14 g/mol
LogP8.12
Rot. Bonds18

About N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide

N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide (PubChem CID 91110055) has the molecular formula C52H48N8O6S2 and a molecular weight of 945.14 g/mol. Its IUPAC name is N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
PubChem CID91110055
Molecular FormulaC52H48N8O6S2
Molecular Weight945.14 g/mol
Exact Mass944.31
IUPAC NameN-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide
SMILESCC(=O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(=O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/2C26H24N4O3S/c2*1-20(31)15-22-5-2-6-23(16-22)19-30(34(32,33)25-7-3-12-27-17-25)18-21-8-10-24(11-9-21)26-28-13-4-14-29-26/h2*2-14,16-17H,15,18-19H2,1H3
InChIKeyDLTJLUWUZPPAIC-UHFFFAOYSA-N
XLogP8.12
TPSA186.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.14
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide?
The IUPAC name of N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide (CID 91110055) is N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide is CC(=O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1.CC(=O)Cc1cccc(CN(Cc2ccc(-c3ncccn3)cc2)S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide?
The InChIKey is DLTJLUWUZPPAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H24N4O3S/c2*1-20(31)15-22-5-2-6-23(16-22)19-30(34(32,33)25-7-3-12-27-17-25)18-21-8-10-24(11-9-21)26-28-13-4-14-29-26/h2*2-14,16-17H,15,18-19H2,1H3.
What are the key properties of N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide?
N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide has a molecular weight of 945.14 g/mol, XLogP of 8.12, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-oxopropyl)phenyl]methyl]-N-[(4-pyrimidin-2-ylphenyl)methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 91110055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).