N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide

C23H28BrN3O4S — CID 123163715

About N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide

N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide (PubChem CID 123163715) has the molecular formula C23H28BrN3O4S and a molecular weight of 522.47 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide
• PubChem CID: 123163715
• Molecular Formula: C23H28BrN3O4S
• Molecular Weight: 522.47 g/mol
• Exact Mass: 521.10
• IUPAC Name: N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide
• SMILES: CNC(O)c1c(-c2ccc(C)cc2)oc2nc(N(CCCBr)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C23H28BrN3O4S/c1-14-5-7-16(8-6-14)20-19(22(28)25-2)18-13-17(15-9-10-15)21(26-23(18)31-20)27(12-4-11-24)32(3,29)30/h5-8,13,15,22,25,28H,4,9-12H2,1-3H3
• InChIKey: PVPNFXJVCSCMSH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide?

The IUPAC name of N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide (CID 123163715) is N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide.

What is the SMILES notation for N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide?

The canonical SMILES for N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide is CNC(O)c1c(-c2ccc(C)cc2)oc2nc(N(CCCBr)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide?

The InChIKey is PVPNFXJVCSCMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4S/c1-14-5-7-16(8-6-14)20-19(22(28)25-2)18-13-17(15-9-10-15)21(26-23(18)31-20)27(12-4-11-24)32(3,29)30/h5-8,13,15,22,25,28H,4,9-12H2,1-3H3.

What are the key properties of N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide?

N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide has a molecular weight of 522.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromopropyl)-N-[5-cyclopropyl-3-[hydroxy(methylamino)methyl]-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methanesulfonamide is sourced from PubChem (CID 123163715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).