N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C30H27N5O3S2 — CID 133207888

About N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 133207888) has the molecular formula C30H27N5O3S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 133207888
• Molecular Formula: C30H27N5O3S2
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.16
• IUPAC Name: N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc3ccccc3c2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C30H27N5O3S2/c1-38-27-19-23(14-15-24(27)33-40(2,36)37)35-29(28(32-30(35)39)25-10-5-6-16-31-25)26-11-7-17-34(26)22-13-12-20-8-3-4-9-21(20)18-22/h3-19,28-29,33H,1-2H3,(H,32,39)
• InChIKey: CVUDGFLMSDNLSS-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.58
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-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 133207888) is N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc3ccccc3c2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is CVUDGFLMSDNLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3S2/c1-38-27-19-23(14-15-24(27)33-40(2,36)37)35-29(28(32-30(35)39)25-10-5-6-16-31-25)26-11-7-17-34(26)22-13-12-20-8-3-4-9-21(20)18-22/h3-19,28-29,33H,1-2H3,(H,32,39).

What are the key properties of N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 569.71 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 133207888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).