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

C31H31N3O6S — CID 22351373

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

N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide (PubChem CID 22351373) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide
• PubChem CID: 22351373
• Molecular Formula: C31H31N3O6S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.19
• IUPAC Name: N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NS(=O)(=O)c2ccc(-c3ccc4c(c3)CCC(CNCC(O)c3cccnc3)O4)cc2)cc1
• InChI: InChI=1S/C31H31N3O6S/c1-39-26-10-4-22(5-11-26)31(36)34-41(37,38)28-13-7-21(8-14-28)23-9-15-30-24(17-23)6-12-27(40-30)19-33-20-29(35)25-3-2-16-32-18-25/h2-5,7-11,13-18,27,29,33,35H,6,12,19-20H2,1H3,(H,34,36)
• InChIKey: FKAIJKKNLDBXPX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide (CID 22351373) is N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide.

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

The canonical SMILES for N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide is COc1ccc(C(=O)NS(=O)(=O)c2ccc(-c3ccc4c(c3)CCC(CNCC(O)c3cccnc3)O4)cc2)cc1.

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

The InChIKey is FKAIJKKNLDBXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-39-26-10-4-22(5-11-26)31(36)34-41(37,38)28-13-7-21(8-14-28)23-9-15-30-24(17-23)6-12-27(40-30)19-33-20-29(35)25-3-2-16-32-18-25/h2-5,7-11,13-18,27,29,33,35H,6,12,19-20H2,1H3,(H,34,36).

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

N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide has a molecular weight of 573.67 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide is sourced from PubChem (CID 22351373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).