3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C27H25N5O5S2 — CID 100631242

About 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100631242) has the molecular formula C27H25N5O5S2 and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 100631242
• Molecular Formula: C27H25N5O5S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.13
• IUPAC Name: 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccc(C(=O)O)c2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C27H25N5O5S2/c1-37-23-16-19(11-12-20(23)30-39(2,35)36)32-25(24(29-27(32)38)21-9-3-4-13-28-21)22-10-6-14-31(22)18-8-5-7-17(15-18)26(33)34/h3-16,24-25,30H,1-2H3,(H,29,38)(H,33,34)/t24-,25-/m0/s1
• InChIKey: OXPUYSIGXQNZFH-DQEYMECFSA-N
• XLogP: 4.13
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100631242) is 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

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

What is the InChIKey of 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is OXPUYSIGXQNZFH-DQEYMECFSA-N. The full InChI is InChI=1S/C27H25N5O5S2/c1-37-23-16-19(11-12-20(23)30-39(2,35)36)32-25(24(29-27(32)38)21-9-3-4-13-28-21)22-10-6-14-31(22)18-8-5-7-17(15-18)26(33)34/h3-16,24-25,30H,1-2H3,(H,29,38)(H,33,34)/t24-,25-/m0/s1.

What are the key properties of 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 563.66 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4R,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100631242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).