N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

About N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100652418) has the molecular formula C25H23ClN6O3S2 and a molecular weight of 555.09 g/mol. Its IUPAC name is N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID	100652418
Molecular Formula	C25H23ClN6O3S2
Molecular Weight	555.09 g/mol
Exact Mass	554.10
IUPAC Name	N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILES	COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1NS(C)(=O)=O
InChI	InChI=1S/C25H23ClN6O3S2/c1-35-21-10-9-17(14-19(21)30-37(2,33)34)32-24(23(29-25(32)36)18-6-3-4-12-27-18)20-7-5-13-31(20)22-11-8-16(26)15-28-22/h3-15,23-24,30H,1-2H3,(H,29,36)/t23-,24+/m0/s1
InChIKey	FCHYXNQTPSAQCX-BJKOFHAPSA-N
XLogP	4.48
TPSA	101.38 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.09
LogP ≤ 5	4.48
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-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100652418) is N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)cc1NS(C)(=O)=O.

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

The InChIKey is FCHYXNQTPSAQCX-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H23ClN6O3S2/c1-35-21-10-9-17(14-19(21)30-37(2,33)34)32-24(23(29-25(32)36)18-6-3-4-12-27-18)20-7-5-13-31(20)22-11-8-16(26)15-28-22/h3-15,23-24,30H,1-2H3,(H,29,36)/t23-,24+/m0/s1.

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

N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 555.09 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100652418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).