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

C24H29N5O3S2 — CID 100625991

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

N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100625991) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• PubChem CID: 100625991
• Molecular Formula: C24H29N5O3S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.17
• IUPAC Name: N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C24H29N5O3S2/c1-24(2,3)28-13-11-16(15-28)22-21(19-8-6-7-12-25-19)26-23(33)29(22)17-9-10-18(20(14-17)32-4)27-34(5,30)31/h6-15,21-22,27H,1-5H3,(H,26,33)/t21-,22-/m1/s1
• InChIKey: WBCBDSFQZCPCAS-FGZHOGPDSA-N
• XLogP: 4.20
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	4.20
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-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100625991) is N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O.

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

The InChIKey is WBCBDSFQZCPCAS-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-24(2,3)28-13-11-16(15-28)22-21(19-8-6-7-12-25-19)26-23(33)29(22)17-9-10-18(20(14-17)32-4)27-34(5,30)31/h6-15,21-22,27H,1-5H3,(H,26,33)/t21-,22-/m1/s1.

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

N-[4-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 499.66 g/mol, XLogP of 4.20, 6 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-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100625991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).