N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

About N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100633874) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
PubChem CID	100633874
Molecular Formula	C21H23N5O3S2
Molecular Weight	457.58 g/mol
Exact Mass	457.12
IUPAC Name	N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILES	COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)ccc1NS(C)(=O)=O
InChI	InChI=1S/C21H23N5O3S2/c1-13-7-9-17(23-13)20-19(16-6-4-5-11-22-16)24-21(30)26(20)14-8-10-15(18(12-14)29-2)25-31(3,27)28/h4-12,19-20,23,25H,1-3H3,(H,24,30)/t19-,20-/m0/s1
InChIKey	DEXQBGVFGAEHBN-PMACEKPBSA-N
XLogP	3.28
TPSA	99.35 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100633874) is N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

The InChIKey is DEXQBGVFGAEHBN-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-13-7-9-17(23-13)20-19(16-6-4-5-11-22-16)24-21(30)26(20)14-8-10-15(18(12-14)29-2)25-31(3,27)28/h4-12,19-20,23,25H,1-3H3,(H,24,30)/t19-,20-/m0/s1.

What are the key properties of N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?

N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 457.58 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4R,5R)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100633874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).