[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium

C21H25F3N5O6S+ — CID 163795332

About [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium

[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium (PubChem CID 163795332) has the molecular formula C21H25F3N5O6S+ and a molecular weight of 532.52 g/mol. Its IUPAC name is [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium.

Molecular Properties

• Compound Name: [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium
• PubChem CID: 163795332
• Molecular Formula: C21H25F3N5O6S+
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.15
• IUPAC Name: [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium
• SMILES: COC(=O)C([NH3+])=CN(N)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(NS(C)(=O)=O)c2OC)ccc1C
• InChI: InChI=1S/C21H24F3N5O6S/c1-11-5-6-12(7-17(11)29(26)10-14(25)20(31)35-3)19(30)27-15-8-13(21(22,23)24)9-16(18(15)34-2)28-36(4,32)33/h5-10,28H,25-26H2,1-4H3,(H,27,30)/p+1
• InChIKey: NAGRCKHZLPVTSB-UHFFFAOYSA-O
• XLogP: 1.58
• TPSA: 167.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium?

The IUPAC name of [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium (CID 163795332) is [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium.

What is the SMILES notation for [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium?

The canonical SMILES for [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium is COC(=O)C([NH3+])=CN(N)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(NS(C)(=O)=O)c2OC)ccc1C.

What is the InChIKey of [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium?

The InChIKey is NAGRCKHZLPVTSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24F3N5O6S/c1-11-5-6-12(7-17(11)29(26)10-14(25)20(31)35-3)19(30)27-15-8-13(21(22,23)24)9-16(18(15)34-2)28-36(4,32)33/h5-10,28H,25-26H2,1-4H3,(H,27,30)/p+1.

What are the key properties of [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium?

[1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium has a molecular weight of 532.52 g/mol, XLogP of 1.58, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[N-amino-5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylanilino]-3-methoxy-3-oxoprop-1-en-2-yl]azanium is sourced from PubChem (CID 163795332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).