N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide

C25H22FN5O5S — CID 171778701

About N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide

N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide (PubChem CID 171778701) has the molecular formula C25H22FN5O5S and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
• PubChem CID: 171778701
• Molecular Formula: C25H22FN5O5S
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
• SMILES: Cc1cc(Oc2ccc([C@H](C)Nc3nccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2)ccc1F
• InChI: InChI=1S/C25H22FN5O5S/c1-16-15-21(9-12-23(16)26)36-20-7-3-18(4-8-20)17(2)28-25-27-14-13-24(29-25)30-37(34,35)22-10-5-19(6-11-22)31(32)33/h3-15,17H,1-2H3,(H2,27,28,29,30)/t17-/m0/s1
• InChIKey: FMFXXAQIFGAYHT-KRWDZBQOSA-N
• XLogP: 5.60
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide (CID 171778701) is N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide is Cc1cc(Oc2ccc([C@H](C)Nc3nccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2)ccc1F.

What is the InChIKey of N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?

The InChIKey is FMFXXAQIFGAYHT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22FN5O5S/c1-16-15-21(9-12-23(16)26)36-20-7-3-18(4-8-20)17(2)28-25-27-14-13-24(29-25)30-37(34,35)22-10-5-19(6-11-22)31(32)33/h3-15,17H,1-2H3,(H2,27,28,29,30)/t17-/m0/s1.

What are the key properties of N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide?

N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide has a molecular weight of 523.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-1-[4-(4-fluoro-3-methylphenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 171778701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).