N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

About N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide

N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100635965) has the molecular formula C29H30ClN5O2S2 and a molecular weight of 580.18 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
PubChem CID	100635965
Molecular Formula	C29H30ClN5O2S2
Molecular Weight	580.18 g/mol
Exact Mass	579.15
IUPAC Name	N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
SMILES	Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)ccc1NS(C)(=O)=O
InChI	InChI=1S/C29H30ClN5O2S2/c1-17-15-23(12-13-24(17)33-39(5,36)37)35-28(27(32-29(35)38)25-11-6-7-14-31-25)26-18(2)19(3)34(20(26)4)22-10-8-9-21(30)16-22/h6-16,27-28,33H,1-5H3,(H,32,38)/t27-,28-/m0/s1
InChIKey	BACNBFJIOPSIBE-NSOVKSMOSA-N
XLogP	6.31
TPSA	79.26 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.18
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
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-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100635965) is N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)ccc1NS(C)(=O)=O.

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

The InChIKey is BACNBFJIOPSIBE-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H30ClN5O2S2/c1-17-15-23(12-13-24(17)33-39(5,36)37)35-28(27(32-29(35)38)25-11-6-7-14-31-25)26-18(2)19(3)34(20(26)4)22-10-8-9-21(30)16-22/h6-16,27-28,33H,1-5H3,(H,32,38)/t27-,28-/m0/s1.

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

N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 580.18 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100635965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).