2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide

C35H40N4O4S — CID 22471799

About 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide

2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide (PubChem CID 22471799) has the molecular formula C35H40N4O4S and a molecular weight of 612.80 g/mol. Its IUPAC name is 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide.

Molecular Properties

• Compound Name: 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide
• PubChem CID: 22471799
• Molecular Formula: C35H40N4O4S
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.28
• IUPAC Name: 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide
• SMILES: Cc1ccccc1C(O)CNCC1CCc2cc(S(=O)(=O)Nc3ccc(N4CCCCC4c4cccnc4)cc3)ccc2O1
• InChI: InChI=1S/C35H40N4O4S/c1-25-7-2-3-9-32(25)34(40)24-37-23-30-16-11-26-21-31(17-18-35(26)43-30)44(41,42)38-28-12-14-29(15-13-28)39-20-5-4-10-33(39)27-8-6-19-36-22-27/h2-3,6-9,12-15,17-19,21-22,30,33-34,37-38,40H,4-5,10-11,16,20,23-24H2,1H3
• InChIKey: NZQAHPYQOQUSHL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?

The IUPAC name of 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide (CID 22471799) is 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide.

What is the SMILES notation for 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?

The canonical SMILES for 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide is Cc1ccccc1C(O)CNCC1CCc2cc(S(=O)(=O)Nc3ccc(N4CCCCC4c4cccnc4)cc3)ccc2O1.

What is the InChIKey of 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?

The InChIKey is NZQAHPYQOQUSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4S/c1-25-7-2-3-9-32(25)34(40)24-37-23-30-16-11-26-21-31(17-18-35(26)43-30)44(41,42)38-28-12-14-29(15-13-28)39-20-5-4-10-33(39)27-8-6-19-36-22-27/h2-3,6-9,12-15,17-19,21-22,30,33-34,37-38,40H,4-5,10-11,16,20,23-24H2,1H3.

What are the key properties of 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide?

2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide has a molecular weight of 612.80 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-N-[4-(2-pyridin-3-ylpiperidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-6-sulfonamide is sourced from PubChem (CID 22471799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).