methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C28H27N5O5S2 — CID 100634474

About methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100634474) has the molecular formula C28H27N5O5S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100634474
• Molecular Formula: C28H27N5O5S2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.15
• IUPAC Name: methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1
• InChI: InChI=1S/C28H27N5O5S2/c1-37-24-17-20(12-13-21(24)31-40(3,35)36)33-26(25(30-28(33)39)22-10-4-5-14-29-22)23-11-7-15-32(23)19-9-6-8-18(16-19)27(34)38-2/h4-17,25-26,31H,1-3H3,(H,30,39)/t25-,26+/m0/s1
• InChIKey: SOKINNCIBAUIGI-IZZNHLLZSA-N
• XLogP: 4.22
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100634474) is methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1.

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

The InChIKey is SOKINNCIBAUIGI-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H27N5O5S2/c1-37-24-17-20(12-13-21(24)31-40(3,35)36)33-26(25(30-28(33)39)22-10-4-5-14-29-22)23-11-7-15-32(23)19-9-6-8-18(16-19)27(34)38-2/h4-17,25-26,31H,1-3H3,(H,30,39)/t25-,26+/m0/s1.

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

methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 577.69 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4S,5R)-3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100634474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).