(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate

C24H29F3N4O6S — CID 87331728

About (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate

(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate (PubChem CID 87331728) has the molecular formula C24H29F3N4O6S and a molecular weight of 558.58 g/mol. Its IUPAC name is (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 87331728
• Molecular Formula: C24H29F3N4O6S
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.18
• IUPAC Name: (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate
• SMILES: CN(C)S(=O)(=O)N[C@@H](CCCCCC(=O)O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H28N4O4S.C2HF3O2/c1-26(2)31(29,30)25-19(10-4-3-5-11-21(27)28)22-23-15-20(24-22)18-13-12-16-8-6-7-9-17(16)14-18;3-2(4,5)1(6)7/h6-9,12-15,19,25H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28);(H,6,7)/t19-;/m0./s1
• InChIKey: FMYSDZLRMFEERJ-FYZYNONXSA-N
• XLogP: 1.21
• TPSA: 155.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate (CID 87331728) is (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate is CN(C)S(=O)(=O)N[C@@H](CCCCCC(=O)O)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate?

The InChIKey is FMYSDZLRMFEERJ-FYZYNONXSA-N. The full InChI is InChI=1S/C22H28N4O4S.C2HF3O2/c1-26(2)31(29,30)25-19(10-4-3-5-11-21(27)28)22-23-15-20(24-22)18-13-12-16-8-6-7-9-17(16)14-18;3-2(4,5)1(6)7/h6-9,12-15,19,25H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28);(H,6,7)/t19-;/m0./s1.

What are the key properties of (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate?

(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate has a molecular weight of 558.58 g/mol, XLogP of 1.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).