N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C26H24BrN5O3S2 — CID 100630833

About N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100630833) has the molecular formula C26H24BrN5O3S2 and a molecular weight of 598.55 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100630833
• Molecular Formula: C26H24BrN5O3S2
• Molecular Weight: 598.55 g/mol
• Exact Mass: 597.05
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C26H24BrN5O3S2/c1-35-23-16-19(11-12-20(23)30-37(2,33)34)32-25(24(29-26(32)36)21-9-3-4-13-28-21)22-10-6-14-31(22)18-8-5-7-17(27)15-18/h3-16,24-25,30H,1-2H3,(H,29,36)/t24-,25+/m1/s1
• InChIKey: XDQHGNNKBQBRLS-RPBOFIJWSA-N
• XLogP: 5.19
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	5.19
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-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100630833) is N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(Br)c2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The InChIKey is XDQHGNNKBQBRLS-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H24BrN5O3S2/c1-35-23-16-19(11-12-20(23)30-37(2,33)34)32-25(24(29-26(32)36)21-9-3-4-13-28-21)22-10-6-14-31(22)18-8-5-7-17(27)15-18/h3-16,24-25,30H,1-2H3,(H,29,36)/t24-,25+/m1/s1.

What are the key properties of N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 598.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(3-bromophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100630833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).