N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide

C29H31N5O6S — CID 20815748

About N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide

N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (PubChem CID 20815748) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
• PubChem CID: 20815748
• Molecular Formula: C29H31N5O6S
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
• SMILES: COc1cc(OC)nc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CCC(CNCC(O)c3cccnc3)O4)cc2)n1
• InChI: InChI=1S/C29H31N5O6S/c1-38-27-15-28(39-2)33-29(32-27)34-41(36,37)24-10-6-19(7-11-24)20-8-12-26-21(14-20)5-9-23(40-26)17-31-18-25(35)22-4-3-13-30-16-22/h3-4,6-8,10-16,23,25,31,35H,5,9,17-18H2,1-2H3,(H,32,33,34)
• InChIKey: KSEHGNINIAHPBY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 144.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?

The IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (CID 20815748) is N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.

What is the SMILES notation for N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?

The canonical SMILES for N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is COc1cc(OC)nc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CCC(CNCC(O)c3cccnc3)O4)cc2)n1.

What is the InChIKey of N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?

The InChIKey is KSEHGNINIAHPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-38-27-15-28(39-2)33-29(32-27)34-41(36,37)24-10-6-19(7-11-24)20-8-12-26-21(14-20)5-9-23(40-26)17-31-18-25(35)22-4-3-13-30-16-22/h3-4,6-8,10-16,23,25,31,35H,5,9,17-18H2,1-2H3,(H,32,33,34).

What are the key properties of N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?

N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide has a molecular weight of 577.66 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 20815748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).