N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C20H21N5O2S2 — CID 133217243

IUPACN-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILESCn1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H21N5O2S2/c1-24-12-10-14(13-24)19-18(17-5-3-4-11-21-17)22-20(28)25(19)16-8-6-15(7-9-16)23-29(2,26)27/h3-13,18-19,23H,1-2H3,(H,22,28)
InChIKeyHLTIRFVVPLOXKB-UHFFFAOYSA-N
MW427.56 g/mol
LogP2.97
Rot. Bonds5

About N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 133217243) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
PubChem CID133217243
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC NameN-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILESCn1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1
InChIInChI=1S/C20H21N5O2S2/c1-24-12-10-14(13-24)19-18(17-5-3-4-11-21-17)22-20(28)25(19)16-8-6-15(7-9-16)23-29(2,26)27/h3-13,18-19,23H,1-2H3,(H,22,28)
InChIKeyHLTIRFVVPLOXKB-UHFFFAOYSA-N
XLogP2.97
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[4-[(4R,5S)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100571854
N-[4-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100610572
N-[4-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133243293
(4R,5R)-5-(1-methylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100602720
N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100610761
N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100617292
N-[4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100613340
N-[4-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100619318
N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100611644
N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100617572
(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100609700
1-(4-fluoro-3-methylphenyl)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224227

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 133217243) is N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cn1ccc(C2C(c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is HLTIRFVVPLOXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-24-12-10-14(13-24)19-18(17-5-3-4-11-21-17)22-20(28)25(19)16-8-6-15(7-9-16)23-29(2,26)27/h3-13,18-19,23H,1-2H3,(H,22,28).
What are the key properties of N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 427.56 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 133217243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).