N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C42H42N4O5S — CID 6680933

About N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 6680933) has the molecular formula C42H42N4O5S and a molecular weight of 714.89 g/mol. Its IUPAC name is N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• PubChem CID: 6680933
• Molecular Formula: C42H42N4O5S
• Molecular Weight: 714.89 g/mol
• Exact Mass: 714.29
• IUPAC Name: N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
• SMILES: CN(CCc1ccccn1)C[C@H]1OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@@H](c2ccc(CO)cc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C42H42N4O5S/c1-46(26-23-36-13-5-6-24-43-36)28-37-39(32-9-3-2-4-10-32)41(34-19-17-31(29-47)18-20-34)51-42(50-37)35-21-15-30(16-22-35)27-45-52(48,49)38-14-7-11-33-12-8-25-44-40(33)38/h2-22,24-25,37,39,41-42,45,47H,23,26-29H2,1H3/t37-,39-,41+,42?/m1/s1
• InChIKey: FFLVSKDYDGGCGS-LPCYBUBESA-N
• XLogP: 6.71
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.89
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The IUPAC name of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 6680933) is N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is CN(CCc1ccccn1)C[C@H]1OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@@H](c2ccc(CO)cc2)[C@@H]1c1ccccc1.

What is the InChIKey of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

The InChIKey is FFLVSKDYDGGCGS-LPCYBUBESA-N. The full InChI is InChI=1S/C42H42N4O5S/c1-46(26-23-36-13-5-6-24-43-36)28-37-39(32-9-3-2-4-10-32)41(34-19-17-31(29-47)18-20-34)51-42(50-37)35-21-15-30(16-22-35)27-45-52(48,49)38-14-7-11-33-12-8-25-44-40(33)38/h2-22,24-25,37,39,41-42,45,47H,23,26-29H2,1H3/t37-,39-,41+,42?/m1/s1.

What are the key properties of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?

N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 714.89 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 6680933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).