N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide

C32H37N5O5S — CID 54331686

About N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide

N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide (PubChem CID 54331686) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide
• PubChem CID: 54331686
• Molecular Formula: C32H37N5O5S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.25
• IUPAC Name: N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide
• SMILES: O=c1[nH]c(CCC2CCC2)cn1-c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(CNCC(O)c2cccnc2)O3)cc1
• InChI: InChI=1S/C32H37N5O5S/c38-30(24-5-2-16-33-18-24)20-34-19-28-13-7-23-17-29(14-15-31(23)42-28)43(40,41)36-25-9-11-27(12-10-25)37-21-26(35-32(37)39)8-6-22-3-1-4-22/h2,5,9-12,14-18,21-22,28,30,34,36,38H,1,3-4,6-8,13,19-20H2,(H,35,39)
• InChIKey: SYUCZKXYTKHPPR-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 138.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide?

The IUPAC name of N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide (CID 54331686) is N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide.

What is the SMILES notation for N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide?

The canonical SMILES for N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide is O=c1[nH]c(CCC2CCC2)cn1-c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(CNCC(O)c2cccnc2)O3)cc1.

What is the InChIKey of N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide?

The InChIKey is SYUCZKXYTKHPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5S/c38-30(24-5-2-16-33-18-24)20-34-19-28-13-7-23-17-29(14-15-31(23)42-28)43(40,41)36-25-9-11-27(12-10-25)37-21-26(35-32(37)39)8-6-22-3-1-4-22/h2,5,9-12,14-18,21-22,28,30,34,36,38H,1,3-4,6-8,13,19-20H2,(H,35,39).

What are the key properties of N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide?

N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide has a molecular weight of 603.75 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide is sourced from PubChem (CID 54331686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).