N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C20H19BrN4O3S3 — CID 100645862

About N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100645862) has the molecular formula C20H19BrN4O3S3 and a molecular weight of 539.50 g/mol. Its IUPAC name is N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100645862
• Molecular Formula: C20H19BrN4O3S3
• Molecular Weight: 539.50 g/mol
• Exact Mass: 537.98
• IUPAC Name: N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C20H19BrN4O3S3/c1-28-16-7-6-13(10-15(16)24-31(2,26)27)25-19(17-9-12(21)11-30-17)18(23-20(25)29)14-5-3-4-8-22-14/h3-11,18-19,24H,1-2H3,(H,23,29)/t18-,19+/m0/s1
• InChIKey: ODAWWJVJZLJWTN-RBUKOAKNSA-N
• XLogP: 4.46
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100645862) is N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(Br)cs2)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The InChIKey is ODAWWJVJZLJWTN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H19BrN4O3S3/c1-28-16-7-6-13(10-15(16)24-31(2,26)27)25-19(17-9-12(21)11-30-17)18(23-20(25)29)14-5-3-4-8-22-14/h3-11,18-19,24H,1-2H3,(H,23,29)/t18-,19+/m0/s1.

What are the key properties of N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 539.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100645862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).