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

C28H29N5O3S2 — CID 100642167

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

N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100642167) has the molecular formula C28H29N5O3S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• PubChem CID: 100642167
• Molecular Formula: C28H29N5O3S2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.17
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
• SMILES: CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)cc1
• InChI: InChI=1S/C28H29N5O3S2/c1-4-36-22-13-10-20(11-14-22)32-17-7-9-25(32)27-26(24-8-5-6-16-29-24)30-28(37)33(27)21-12-15-23(19(2)18-21)31-38(3,34)35/h5-18,26-27,31H,4H2,1-3H3,(H,30,37)/t26-,27+/m1/s1
• InChIKey: JCHDTTGLCIGVLC-SXOMAYOGSA-N
• XLogP: 5.13
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	5.13
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-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100642167) is N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)cc1.

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

The InChIKey is JCHDTTGLCIGVLC-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H29N5O3S2/c1-4-36-22-13-10-20(11-14-22)32-17-7-9-25(32)27-26(24-8-5-6-16-29-24)30-28(37)33(27)21-12-15-23(19(2)18-21)31-38(3,34)35/h5-18,26-27,31H,4H2,1-3H3,(H,30,37)/t26-,27+/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 547.71 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100642167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).