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

C28H30N6O3S2 — CID 100651463

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

N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100651463) has the molecular formula C28H30N6O3S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100651463
• Molecular Formula: C28H30N6O3S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.18
• IUPAC Name: N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1NS(C)(=O)=O
• InChI: InChI=1S/C28H30N6O3S2/c1-32(2)19-10-12-20(13-11-19)33-17-7-9-24(33)27-26(22-8-5-6-16-29-22)30-28(38)34(27)21-14-15-25(37-3)23(18-21)31-39(4,35)36/h5-18,26-27,31H,1-4H3,(H,30,38)/t26-,27+/m1/s1
• InChIKey: XGTHSMNDUWNRMO-SXOMAYOGSA-N
• XLogP: 4.50
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100651463) is N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(N(C)C)cc2)cc1NS(C)(=O)=O.

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

The InChIKey is XGTHSMNDUWNRMO-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H30N6O3S2/c1-32(2)19-10-12-20(13-11-19)33-17-7-9-24(33)27-26(22-8-5-6-16-29-22)30-28(38)34(27)21-14-15-25(37-3)23(18-21)31-39(4,35)36/h5-18,26-27,31H,1-4H3,(H,30,38)/t26-,27+/m1/s1.

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

N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 562.72 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5R)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100651463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).