N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide

C22H22F4N6O7S — CID 141454103

About N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide

N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide (PubChem CID 141454103) has the molecular formula C22H22F4N6O7S and a molecular weight of 590.51 g/mol. Its IUPAC name is N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
• PubChem CID: 141454103
• Molecular Formula: C22H22F4N6O7S
• Molecular Weight: 590.51 g/mol
• Exact Mass: 590.12
• IUPAC Name: N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide
• SMILES: COc1cc(OCCNS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1
• InChI: InChI=1S/C22H22F4N6O7S/c1-37-18-8-12(39-7-6-28-40(3,35)36)4-5-15(18)30-21-27-11-13(22(24,25)26)20(31-21)29-16-10-17(32(33)34)14(23)9-19(16)38-2/h4-5,8-11,28H,6-7H2,1-3H3,(H2,27,29,30,31)
• InChIKey: HFSCQWKBRGRDIW-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?

The IUPAC name of N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide (CID 141454103) is N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?

The canonical SMILES for N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide is COc1cc(OCCNS(C)(=O)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.

What is the InChIKey of N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?

The InChIKey is HFSCQWKBRGRDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O7S/c1-37-18-8-12(39-7-6-28-40(3,35)36)4-5-15(18)30-21-27-11-13(22(24,25)26)20(31-21)29-16-10-17(32(33)34)14(23)9-19(16)38-2/h4-5,8-11,28H,6-7H2,1-3H3,(H2,27,29,30,31).

What are the key properties of N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide?

N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide has a molecular weight of 590.51 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 141454103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).