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

C20H20N4O3S2 — CID 100634993

IUPACN-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccco2)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H20N4O3S2/c1-13-12-14(8-9-15(13)23-29(2,25)26)24-19(17-7-5-11-27-17)18(22-20(24)28)16-6-3-4-10-21-16/h3-12,18-19,23H,1-2H3,(H,22,28)/t18-,19-/m1/s1
InChIKeyCCYNQOVZKKRCPP-RTBURBONSA-N
MW428.54 g/mol
LogP3.53
Rot. Bonds5

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

N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100634993) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
PubChem CID100634993
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC NameN-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccco2)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H20N4O3S2/c1-13-12-14(8-9-15(13)23-29(2,25)26)24-19(17-7-5-11-27-17)18(22-20(24)28)16-6-3-4-10-21-16/h3-12,18-19,23H,1-2H3,(H,22,28)/t18-,19-/m1/s1
InChIKeyCCYNQOVZKKRCPP-RTBURBONSA-N
XLogP3.53
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.53
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

N-[4-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100610572
N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133207937
N-[4-[(4R,5R)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100636756
N-[4-[(4R,5S)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100636769
N-[2-methyl-4-[(4S,5S)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100642779
N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635334
N-[4-[(4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100643057
N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133208064
N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100637839
N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100637853
N-[4-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635467
N-[4-[(4S,5R)-5-[5-(2,3-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100643392

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100634993) is N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccco2)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?
The InChIKey is CCYNQOVZKKRCPP-RTBURBONSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-13-12-14(8-9-15(13)23-29(2,25)26)24-19(17-7-5-11-27-17)18(22-20(24)28)16-6-3-4-10-21-16/h3-12,18-19,23H,1-2H3,(H,22,28)/t18-,19-/m1/s1.
What are the key properties of N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?
N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 428.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100634993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).