N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

C27H29N5O3S2 — CID 100636769

About N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100636769) has the molecular formula C27H29N5O3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• PubChem CID: 100636769
• Molecular Formula: C27H29N5O3S2
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.17
• IUPAC Name: N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C27H29N5O3S2/c1-17-14-20(10-11-23(17)30-37(4,33)34)32-26(25(29-27(32)36)24-9-5-6-12-28-24)22-15-18(2)31(19(22)3)16-21-8-7-13-35-21/h5-15,25-26,30H,16H2,1-4H3,(H,29,36)/t25-,26-/m0/s1
• InChIKey: RUNNQTDBXFSPHT-UIOOFZCWSA-N
• XLogP: 5.00
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	5.00
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-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100636769) is N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(Cc3ccco3)c2C)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The InChIKey is RUNNQTDBXFSPHT-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H29N5O3S2/c1-17-14-20(10-11-23(17)30-37(4,33)34)32-26(25(29-27(32)36)24-9-5-6-12-28-24)22-15-18(2)31(19(22)3)16-21-8-7-13-35-21/h5-15,25-26,30H,16H2,1-4H3,(H,29,36)/t25-,26-/m0/s1.

What are the key properties of N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 535.70 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100636769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).