N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C31H34N6O3S2 — CID 100611127

About N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100611127) has the molecular formula C31H34N6O3S2 and a molecular weight of 602.79 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100611127
• Molecular Formula: C31H34N6O3S2
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.21
• IUPAC Name: N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1-c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C31H34N6O3S2/c1-21-20-27(22(2)36(21)25-13-11-24(12-14-25)35-16-18-40-19-17-35)30-29(28-6-4-5-15-32-28)33-31(41)37(30)26-9-7-23(8-10-26)34-42(3,38)39/h4-15,20,29-30,34H,16-19H2,1-3H3,(H,33,41)/t29-,30-/m1/s1
• InChIKey: KKZVGJVXTVDESW-LOYHVIPDSA-N
• XLogP: 4.87
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	4.87
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100611127) is N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1-c1ccc(N2CCOCC2)cc1.

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

The InChIKey is KKZVGJVXTVDESW-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H34N6O3S2/c1-21-20-27(22(2)36(21)25-13-11-24(12-14-25)35-16-18-40-19-17-35)30-29(28-6-4-5-15-32-28)33-31(41)37(30)26-9-7-23(8-10-26)34-42(3,38)39/h4-15,20,29-30,34H,16-19H2,1-3H3,(H,33,41)/t29-,30-/m1/s1.

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

N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 602.79 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100611127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).