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

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

N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100647060) has the molecular formula C24H26N8O3S2 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID	100647060
Molecular Formula	C24H26N8O3S2
Molecular Weight	538.66 g/mol
Exact Mass	538.16
IUPAC Name	N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-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(-n3cnnc3)c2C)cc1NS(C)(=O)=O
InChI	InChI=1S/C24H26N8O3S2/c1-15-11-18(16(2)32(15)30-13-26-27-14-30)23-22(19-7-5-6-10-25-19)28-24(36)31(23)17-8-9-21(35-3)20(12-17)29-37(4,33)34/h5-14,22-23,29H,1-4H3,(H,28,36)/t22-,23+/m0/s1
InChIKey	NSIKRVPDCNUHKH-XZOQPEGZSA-N
XLogP	2.96
TPSA	119.20 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100647060) is N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-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(-n3cnnc3)c2C)cc1NS(C)(=O)=O.

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

The InChIKey is NSIKRVPDCNUHKH-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H26N8O3S2/c1-15-11-18(16(2)32(15)30-13-26-27-14-30)23-22(19-7-5-6-10-25-19)28-24(36)31(23)17-8-9-21(35-3)20(12-17)29-37(4,33)34/h5-14,22-23,29H,1-4H3,(H,28,36)/t22-,23+/m0/s1.

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

N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 538.66 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5R)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100647060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).