[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C17H22BrN3O5S — CID 66974528

About [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66974528) has the molecular formula C17H22BrN3O5S and a molecular weight of 460.35 g/mol. Its IUPAC name is [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
• PubChem CID: 66974528
• Molecular Formula: C17H22BrN3O5S
• Molecular Weight: 460.35 g/mol
• Exact Mass: 459.05
• IUPAC Name: [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
• SMILES: COc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)cc2Br)cn1
• InChI: InChI=1S/C17H22BrN3O5S/c1-17(2,3)11-20(16(22)23)9-12-7-14(18)21(10-12)27(24,25)13-5-6-15(26-4)19-8-13/h5-8,10H,9,11H2,1-4H3,(H,22,23)
• InChIKey: RTYDXWAIPWFRAZ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.35
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?

The IUPAC name of [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 66974528) is [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

What is the SMILES notation for [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?

The canonical SMILES for [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is COc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)cc2Br)cn1.

What is the InChIKey of [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?

The InChIKey is RTYDXWAIPWFRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O5S/c1-17(2,3)11-20(16(22)23)9-12-7-14(18)21(10-12)27(24,25)13-5-6-15(26-4)19-8-13/h5-8,10H,9,11H2,1-4H3,(H,22,23).

What are the key properties of [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?

[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 460.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66974528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).