N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

About N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide

N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 100632227) has the molecular formula C26H23BrN4O4S2 and a molecular weight of 599.53 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID	100632227
Molecular Formula	C26H23BrN4O4S2
Molecular Weight	599.53 g/mol
Exact Mass	598.03
IUPAC Name	N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
SMILES	COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)ccc1NS(C)(=O)=O
InChI	InChI=1S/C26H23BrN4O4S2/c1-34-23-15-18(10-11-19(23)30-37(2,32)33)31-25(24(29-26(31)36)20-5-3-4-14-28-20)22-13-12-21(35-22)16-6-8-17(27)9-7-16/h3-15,24-25,30H,1-2H3,(H,29,36)/t24-,25-/m1/s1
InChIKey	LSDKOYVSJDQPJJ-JWQCQUIFSA-N
XLogP	5.66
TPSA	96.70 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	5.66
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,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide (CID 100632227) is N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3)o2)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide?

The InChIKey is LSDKOYVSJDQPJJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H23BrN4O4S2/c1-34-23-15-18(10-11-19(23)30-37(2,32)33)31-25(24(29-26(31)36)20-5-3-4-14-28-20)22-13-12-21(35-22)16-6-8-17(27)9-7-16/h3-15,24-25,30H,1-2H3,(H,29,36)/t24-,25-/m1/s1.

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

N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 599.53 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 100632227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).