N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide

C28H29N5O2S2 — CID 100621789

About N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100621789) has the molecular formula C28H29N5O2S2 and a molecular weight of 531.71 g/mol. Its IUPAC name is N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 100621789
• Molecular Formula: C28H29N5O2S2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n(-c2ccccc2)c1C
• InChI: InChI=1S/C28H29N5O2S2/c1-18-19(2)32(22-10-6-5-7-11-22)20(3)25(18)27-26(24-12-8-9-17-29-24)30-28(36)33(27)23-15-13-21(14-16-23)31-37(4,34)35/h5-17,26-27,31H,1-4H3,(H,30,36)/t26-,27-/m1/s1
• InChIKey: CGACIDGHTHXJRG-KAYWLYCHSA-N
• XLogP: 5.35
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	5.35
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)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide (CID 100621789) is N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide is Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n(-c2ccccc2)c1C.

What is the InChIKey of N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is CGACIDGHTHXJRG-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H29N5O2S2/c1-18-19(2)32(22-10-6-5-7-11-22)20(3)25(18)27-26(24-12-8-9-17-29-24)30-28(36)33(27)23-15-13-21(14-16-23)31-37(4,34)35/h5-17,26-27,31H,1-4H3,(H,30,36)/t26-,27-/m1/s1.

What are the key properties of N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide?

N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 531.71 g/mol, XLogP of 5.35, 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)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100621789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).