2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

C22H27Cl2N3O4S — CID 11225796

About 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 11225796) has the molecular formula C22H27Cl2N3O4S and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
• PubChem CID: 11225796
• Molecular Formula: C22H27Cl2N3O4S
• Molecular Weight: 500.45 g/mol
• Exact Mass: 499.11
• IUPAC Name: 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
• SMILES: CN(C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1
• InChI: InChI=1S/C22H27Cl2N3O4S/c1-25(21(16-6-4-3-5-7-16)14-26-11-10-18(28)13-26)22(29)15-27(32(2,30)31)20-9-8-17(23)12-19(20)24/h3-9,12,18,21,28H,10-11,13-15H2,1-2H3/t18-,21+/m0/s1
• InChIKey: DMTFWNZUYCEZHS-GHTZIAJQSA-N
• XLogP: 3.03
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?

The IUPAC name of 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 11225796) is 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

What is the SMILES notation for 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?

The canonical SMILES for 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)[C@H](CN1CC[C@H](O)C1)c1ccccc1.

What is the InChIKey of 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?

The InChIKey is DMTFWNZUYCEZHS-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H27Cl2N3O4S/c1-25(21(16-6-4-3-5-7-16)14-26-11-10-18(28)13-26)22(29)15-27(32(2,30)31)20-9-8-17(23)12-19(20)24/h3-9,12,18,21,28H,10-11,13-15H2,1-2H3/t18-,21+/m0/s1.

What are the key properties of 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?

2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 500.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichloro-N-methylsulfonylanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 11225796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).