N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H29FN4O4S — CID 59635207

About N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635207) has the molecular formula C29H29FN4O4S and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 59635207
• Molecular Formula: C29H29FN4O4S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.19
• IUPAC Name: N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: COc1cccc(F)c1CN1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
• InChI: InChI=1S/C29H29FN4O4S/c1-38-26-9-3-8-25(30)24(26)20-33-16-5-17-34(19-18-33)29(35)22-11-13-23(14-12-22)32-39(36,37)27-10-2-6-21-7-4-15-31-28(21)27/h2-4,6-15,32H,5,16-20H2,1H3
• InChIKey: XFWROLDFKBMGLT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635207) is N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cccc(F)c1CN1CCCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.

What is the InChIKey of N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is XFWROLDFKBMGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S/c1-38-26-9-3-8-25(30)24(26)20-33-16-5-17-34(19-18-33)29(35)22-11-13-23(14-12-22)32-39(36,37)27-10-2-6-21-7-4-15-31-28(21)27/h2-4,6-15,32H,5,16-20H2,1H3.

What are the key properties of N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 548.64 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(2-fluoro-6-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).