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

C25H29N5O3S2 — CID 100647132

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

N-[5-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100647132) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[5-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100647132
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[5-[(4S,5R)-5-(1-cyclopropyl-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(C3CC3)c2C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C25H29N5O3S2/c1-15-13-19(16(2)29(15)17-8-9-17)24-23(20-7-5-6-12-26-20)27-25(34)30(24)18-10-11-22(33-3)21(14-18)28-35(4,31)32/h5-7,10-14,17,23-24,28H,8-9H2,1-4H3,(H,27,34)/t23-,24-/m1/s1
• InChIKey: HAUUIZHUGBBHKN-DNQXCXABSA-N
• XLogP: 4.39
• 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	4.39
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-[5-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100647132) is N-[5-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[(4S,5R)-5-(1-cyclopropyl-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(C3CC3)c2C)cc1NS(C)(=O)=O.

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

The InChIKey is HAUUIZHUGBBHKN-DNQXCXABSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-15-13-19(16(2)29(15)17-8-9-17)24-23(20-7-5-6-12-26-20)27-25(34)30(24)18-10-11-22(33-3)21(14-18)28-35(4,31)32/h5-7,10-14,17,23-24,28H,8-9H2,1-4H3,(H,27,34)/t23-,24-/m1/s1.

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

N-[5-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 511.67 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100647132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).