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

C26H25N5O2S2 — CID 100617572

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

N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100617572) has the molecular formula C26H25N5O2S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100617572
• Molecular Formula: C26H25N5O2S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)cc1
• InChI: InChI=1S/C26H25N5O2S2/c1-18-8-12-20(13-9-18)30-17-5-7-23(30)25-24(22-6-3-4-16-27-22)28-26(34)31(25)21-14-10-19(11-15-21)29-35(2,32)33/h3-17,24-25,29H,1-2H3,(H,28,34)/t24-,25+/m1/s1
• InChIKey: VPNBBZMULUTFDQ-RPBOFIJWSA-N
• XLogP: 4.73
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100617572) is N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)cc1.

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

The InChIKey is VPNBBZMULUTFDQ-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H25N5O2S2/c1-18-8-12-20(13-9-18)30-17-5-7-23(30)25-24(22-6-3-4-16-27-22)28-26(34)31(25)21-14-10-19(11-15-21)29-35(2,32)33/h3-17,24-25,29H,1-2H3,(H,28,34)/t24-,25+/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 503.65 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100617572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).