N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

About N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100639527) has the molecular formula C28H29N5O3S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
PubChem CID	100639527
Molecular Formula	C28H29N5O3S2
Molecular Weight	547.71 g/mol
Exact Mass	547.17
IUPAC Name	N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
SMILES	Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(O)cc3)c2C)ccc1NS(C)(=O)=O
InChI	InChI=1S/C28H29N5O3S2/c1-17-15-21(10-13-24(17)31-38(4,35)36)33-27(26(30-28(33)37)25-7-5-6-14-29-25)23-16-18(2)32(19(23)3)20-8-11-22(34)12-9-20/h5-16,26-27,31,34H,1-4H3,(H,30,37)/t26-,27+/m1/s1
InChIKey	XLCVRUSNPLLLOW-SXOMAYOGSA-N
XLogP	5.05
TPSA	99.49 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100639527) is N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(O)cc3)c2C)ccc1NS(C)(=O)=O.

What is the InChIKey of N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The InChIKey is XLCVRUSNPLLLOW-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H29N5O3S2/c1-17-15-21(10-13-24(17)31-38(4,35)36)33-27(26(30-28(33)37)25-7-5-6-14-29-25)23-16-18(2)32(19(23)3)20-8-11-22(34)12-9-20/h5-16,26-27,31,34H,1-4H3,(H,30,37)/t26-,27+/m1/s1.

What are the key properties of N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 547.71 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100639527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).