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

C20H19ClN4O2S3 — CID 100635334

IUPACN-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H19ClN4O2S3/c1-12-11-13(6-7-14(12)24-30(2,26)27)25-19(16-8-9-17(21)29-16)18(23-20(25)28)15-5-3-4-10-22-15/h3-11,18-19,24H,1-2H3,(H,23,28)/t18-,19-/m1/s1
InChIKeyYZPYJETYEDYCRG-RTBURBONSA-N
MW479.05 g/mol
LogP4.65
Rot. Bonds5

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

N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 100635334) has the molecular formula C20H19ClN4O2S3 and a molecular weight of 479.05 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
PubChem CID100635334
Molecular FormulaC20H19ClN4O2S3
Molecular Weight479.05 g/mol
Exact Mass478.04
IUPAC NameN-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H19ClN4O2S3/c1-12-11-13(6-7-14(12)24-30(2,26)27)25-19(16-8-9-17(21)29-16)18(23-20(25)28)15-5-3-4-10-22-15/h3-11,18-19,24H,1-2H3,(H,23,28)/t18-,19-/m1/s1
InChIKeyYZPYJETYEDYCRG-RTBURBONSA-N
XLogP4.65
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 54.65
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

5-(5-chlorothiophen-2-yl)-1-(3,4-dimethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158132
N-[4-[(4R,5S)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635467
N-[2-methyl-4-[5-(3-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133207937
N-[4-[(4S,5S)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100634993
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-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100610761
N-[4-[5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133207956
N-[4-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100636906
N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 133207768
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
N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100636366

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide (CID 100635334) is N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?
The InChIKey is YZPYJETYEDYCRG-RTBURBONSA-N. The full InChI is InChI=1S/C20H19ClN4O2S3/c1-12-11-13(6-7-14(12)24-30(2,26)27)25-19(16-8-9-17(21)29-16)18(23-20(25)28)15-5-3-4-10-22-15/h3-11,18-19,24H,1-2H3,(H,23,28)/t18-,19-/m1/s1.
What are the key properties of N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide?
N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 479.05 g/mol, XLogP of 4.65, 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-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 100635334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).