N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

C28H28ClN5O3S2 — CID 100649317

About N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100649317) has the molecular formula C28H28ClN5O3S2 and a molecular weight of 582.15 g/mol. Its IUPAC name is N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100649317
• Molecular Formula: C28H28ClN5O3S2
• Molecular Weight: 582.15 g/mol
• Exact Mass: 581.13
• IUPAC Name: N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C28H28ClN5O3S2/c1-17-14-22(18(2)33(17)20-9-7-8-19(29)15-20)27-26(23-10-5-6-13-30-23)31-28(38)34(27)21-11-12-25(37-3)24(16-21)32-39(4,35)36/h5-16,26-27,32H,1-4H3,(H,31,38)/t26-,27+/m0/s1
• InChIKey: CJKAGEXRZTWZGL-RRPNLBNLSA-N
• XLogP: 5.70
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100649317) is N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Cl)c3)c2C)cc1NS(C)(=O)=O.

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

The InChIKey is CJKAGEXRZTWZGL-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H28ClN5O3S2/c1-17-14-22(18(2)33(17)20-9-7-8-19(29)15-20)27-26(23-10-5-6-13-30-23)31-28(38)34(27)21-11-12-25(37-3)24(16-21)32-39(4,35)36/h5-16,26-27,32H,1-4H3,(H,31,38)/t26-,27+/m0/s1.

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

N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 582.15 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5R)-5-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100649317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).