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

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

N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100637388) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
PubChem CID	100637388
Molecular Formula	C23H27N5O3S2
Molecular Weight	485.64 g/mol
Exact Mass	485.16
IUPAC Name	N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
SMILES	COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1
InChI	InChI=1S/C23H27N5O3S2/c1-16-15-17(9-10-18(16)26-33(3,29)30)28-22(20-8-6-12-27(20)13-14-31-2)21(25-23(28)32)19-7-4-5-11-24-19/h4-12,15,21-22,26H,13-14H2,1-3H3,(H,25,32)/t21-,22+/m1/s1
InChIKey	VFBYYSULETXVDH-YADHBBJMSA-N
XLogP	3.39
TPSA	88.49 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100637388) is N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)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-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)c(C)c1.

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

The InChIKey is VFBYYSULETXVDH-YADHBBJMSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-16-15-17(9-10-18(16)26-33(3,29)30)28-22(20-8-6-12-27(20)13-14-31-2)21(25-23(28)32)19-7-4-5-11-24-19/h4-12,15,21-22,26H,13-14H2,1-3H3,(H,25,32)/t21-,22+/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 485.64 g/mol, XLogP of 3.39, 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-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100637388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).