N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C25H29N5O3S2 — CID 133207971

About N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 133207971) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 133207971
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2CC2CCCO2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C25H29N5O3S2/c1-17-15-18(10-11-20(17)28-35(2,31)32)30-24(23(27-25(30)34)21-8-3-4-12-26-21)22-9-5-13-29(22)16-19-7-6-14-33-19/h3-5,8-13,15,19,23-24,28H,6-7,14,16H2,1-2H3,(H,27,34)
• InChIKey: UHUSITUERVTHKZ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.92
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-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 133207971) is N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2CC2CCCO2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is UHUSITUERVTHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-17-15-18(10-11-20(17)28-35(2,31)32)30-24(23(27-25(30)34)21-8-3-4-12-26-21)22-9-5-13-29(22)16-19-7-6-14-33-19/h3-5,8-13,15,19,23-24,28H,6-7,14,16H2,1-2H3,(H,27,34).

What are the key properties of N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 511.67 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 133207971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).