N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane

C15H15BrF5N3O3S2 — CID 162030369

About N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane

N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane (PubChem CID 162030369) has the molecular formula C15H15BrF5N3O3S2 and a molecular weight of 524.33 g/mol. Its IUPAC name is N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
• PubChem CID: 162030369
• Molecular Formula: C15H15BrF5N3O3S2
• Molecular Weight: 524.33 g/mol
• Exact Mass: 522.97
• IUPAC Name: N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane
• SMILES: C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(Br)c2)n(C)c1)C(F)(F)F.S
• InChI: InChI=1S/C15H13BrF5N3O3S.H2S/c1-7(15(19,20)21)23-28(26,27)9-5-12(24(2)6-9)14(25)22-8-3-10(16)13(18)11(17)4-8;/h3-7,23H,1-2H3,(H,22,25);1H2/t7-;/m0./s1
• InChIKey: YVYBXGDJUPIWHR-FJXQXJEOSA-N
• XLogP: 3.66
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.33
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane?

The IUPAC name of N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane (CID 162030369) is N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane.

What is the SMILES notation for N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane?

The canonical SMILES for N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane is C[C@H](NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(Br)c2)n(C)c1)C(F)(F)F.S.

What is the InChIKey of N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane?

The InChIKey is YVYBXGDJUPIWHR-FJXQXJEOSA-N. The full InChI is InChI=1S/C15H13BrF5N3O3S.H2S/c1-7(15(19,20)21)23-28(26,27)9-5-12(24(2)6-9)14(25)22-8-3-10(16)13(18)11(17)4-8;/h3-7,23H,1-2H3,(H,22,25);1H2/t7-;/m0./s1.

What are the key properties of N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane?

N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane has a molecular weight of 524.33 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-4,5-difluorophenyl)-1-methyl-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide;sulfane is sourced from PubChem (CID 162030369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).