2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C21H25F3N2O7S — CID 146054965

About 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054965) has the molecular formula C21H25F3N2O7S and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146054965
• Molecular Formula: C21H25F3N2O7S
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCN(C)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N2O5S.C2HF3O2/c1-4-5-12-21(2)18-11-6-14(13-17(18)19(22)23)20-27(24,25)16-9-7-15(26-3)8-10-16;3-2(4,5)1(6)7/h6-11,13,20H,4-5,12H2,1-3H3,(H,22,23);(H,6,7)
• InChIKey: NWHUIOLLWBLXCP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054965) is 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCCCN(C)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NWHUIOLLWBLXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S.C2HF3O2/c1-4-5-12-21(2)18-11-6-14(13-17(18)19(22)23)20-27(24,25)16-9-7-15(26-3)8-10-16;3-2(4,5)1(6)7/h6-11,13,20H,4-5,12H2,1-3H3,(H,22,23);(H,6,7).

What are the key properties of 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?

2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 506.50 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).