N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

C23H27N5O2S2 — CID 100613450

IUPACN-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILESCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C
InChIInChI=1S/C23H27N5O2S2/c1-5-27-15(2)14-19(16(27)3)22-21(20-8-6-7-13-24-20)25-23(31)28(22)18-11-9-17(10-12-18)26-32(4,29)30/h6-14,21-22,26H,5H2,1-4H3,(H,25,31)/t21-,22-/m0/s1
InChIKeyRWOOGPDLQKOUQA-VXKWHMMOSA-N
MW469.64 g/mol
LogP4.07
Rot. Bonds6

About N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide

N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (PubChem CID 100613450) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
PubChem CID100613450
Molecular FormulaC23H27N5O2S2
Molecular Weight469.64 g/mol
Exact Mass469.16
IUPAC NameN-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
SMILESCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C
InChIInChI=1S/C23H27N5O2S2/c1-5-27-15(2)14-19(16(27)3)22-21(20-8-6-7-13-24-20)25-23(31)28(22)18-11-9-17(10-12-18)26-32(4,29)30/h6-14,21-22,26H,5H2,1-4H3,(H,25,31)/t21-,22-/m0/s1
InChIKeyRWOOGPDLQKOUQA-VXKWHMMOSA-N
XLogP4.07
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133207978
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)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100612085
N-[4-[(4S,5R)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100612001
N-[4-[5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133244338
N-[4-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100614471
N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100617075
N-[4-[(4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100614658
N-[4-[(4S,5S)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100616299
N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100616318
N-[4-[5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133244347
N-[4-[(4S,5S)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100616913

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide (CID 100613450) is N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C.
What is the InChIKey of N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
The InChIKey is RWOOGPDLQKOUQA-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-5-27-15(2)14-19(16(27)3)22-21(20-8-6-7-13-24-20)25-23(31)28(22)18-11-9-17(10-12-18)26-32(4,29)30/h6-14,21-22,26H,5H2,1-4H3,(H,25,31)/t21-,22-/m0/s1.
What are the key properties of N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide?
N-[4-[(4R,5S)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 469.64 g/mol, XLogP of 4.07, 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-ethyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100613450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).