N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C35H33N3O6S2 — CID 6680009

About N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 6680009) has the molecular formula C35H33N3O6S2 and a molecular weight of 655.80 g/mol. Its IUPAC name is N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• PubChem CID: 6680009
• Molecular Formula: C35H33N3O6S2
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.18
• IUPAC Name: N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)OC(c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)O2)cc1
• InChI: InChI=1S/C35H33N3O6S2/c1-23(40)37-28-14-16-31(17-15-28)45-22-30-20-32(25-12-10-24(21-39)11-13-25)44-35(43-30)27-6-2-8-29(19-27)38-46(41,42)33-9-3-5-26-7-4-18-36-34(26)33/h2-19,30,32,35,38-39H,20-22H2,1H3,(H,37,40)/t30-,32+,35?/m0/s1
• InChIKey: RTPGARQIDGZWLM-GKAZCMFASA-N
• XLogP: 6.82
• TPSA: 126.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 6680009) is N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SC[C@@H]2C[C@H](c3ccc(CO)cc3)OC(c3cccc(NS(=O)(=O)c4cccc5cccnc45)c3)O2)cc1.

What is the InChIKey of N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The InChIKey is RTPGARQIDGZWLM-GKAZCMFASA-N. The full InChI is InChI=1S/C35H33N3O6S2/c1-23(40)37-28-14-16-31(17-15-28)45-22-30-20-32(25-12-10-24(21-39)11-13-25)44-35(43-30)27-6-2-8-29(19-27)38-46(41,42)33-9-3-5-26-7-4-18-36-34(26)33/h2-19,30,32,35,38-39H,20-22H2,1H3,(H,37,40)/t30-,32+,35?/m0/s1.

What are the key properties of N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 655.80 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 6680009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).