N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

About N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100624264) has the molecular formula C28H30N6O3S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID	100624264
Molecular Formula	C28H30N6O3S2
Molecular Weight	562.72 g/mol
Exact Mass	562.18
IUPAC Name	N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILES	COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1NS(C)(=O)=O
InChI	InChI=1S/C28H30N6O3S2/c1-18-15-22(19(2)33(18)17-20-10-13-29-14-11-20)27-26(24-7-5-6-12-30-24)31-28(38)34(27)21-8-9-23(25(16-21)37-3)32-39(4,35)36/h5-16,26-27,32H,17H2,1-4H3,(H,31,38)/t26-,27+/m0/s1
InChIKey	NYTPSONDPMVZLY-RRPNLBNLSA-N
XLogP	4.50
TPSA	101.38 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100624264) is N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(Cc3ccncc3)c2C)ccc1NS(C)(=O)=O.

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

The InChIKey is NYTPSONDPMVZLY-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H30N6O3S2/c1-18-15-22(19(2)33(18)17-20-10-13-29-14-11-20)27-26(24-7-5-6-12-30-24)31-28(38)34(27)21-8-9-23(25(16-21)37-3)32-39(4,35)36/h5-16,26-27,32H,17H2,1-4H3,(H,31,38)/t26-,27+/m0/s1.

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

N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 562.72 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100624264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).