N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C20H20N4O2S3 — CID 100610761

IUPACN-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILESCc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)s1
InChIInChI=1S/C20H20N4O2S3/c1-13-6-11-17(28-13)19-18(16-5-3-4-12-21-16)22-20(27)24(19)15-9-7-14(8-10-15)23-29(2,25)26/h3-12,18-19,23H,1-2H3,(H,22,27)/t18-,19+/m1/s1
InChIKeyHEFPNWJOCFQGPR-MOPGFXCFSA-N
MW444.61 g/mol
LogP4.00
Rot. Bonds5

About N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100610761) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
PubChem CID100610761
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC NameN-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILESCc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)s1
InChIInChI=1S/C20H20N4O2S3/c1-13-6-11-17(28-13)19-18(16-5-3-4-12-21-16)22-20(27)24(19)15-9-7-14(8-10-15)23-29(2,25)26/h3-12,18-19,23H,1-2H3,(H,22,27)/t18-,19+/m1/s1
InChIKeyHEFPNWJOCFQGPR-MOPGFXCFSA-N
XLogP4.00
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.00
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-[4-pyridin-2-yl-5-(1H-pyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133243293
N-[4-[(4S,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100635334
2-methoxy-N-[4-[(4S,5S)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100566269
N-[4-[(4S,5R)-5-(furan-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100610572
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-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133217243
N-[4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]phenyl]methanesulfonamide
CID 100621789
N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100617572
(4R,5S)-5-(5-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100596598
N-[4-[5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 133207768
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,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100612001

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100610761) is N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)s1.
What is the InChIKey of N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is HEFPNWJOCFQGPR-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-13-6-11-17(28-13)19-18(16-5-3-4-12-21-16)22-20(27)24(19)15-9-7-14(8-10-15)23-29(2,25)26/h3-12,18-19,23H,1-2H3,(H,22,27)/t18-,19+/m1/s1.
What are the key properties of N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 444.61 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S,5R)-5-(5-methylthiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100610761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).