4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide

C22H24N6O3S — CID 23447463

IUPAC4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)CC2=O)cc1
InChIInChI=1S/C22H24N6O3S/c23-22(24)19-5-1-18(2-6-19)14-27-11-12-28(15-21(27)29)32(30,31)20-7-3-17(4-8-20)13-26-10-9-25-16-26/h1-10,16H,11-15H2,(H3,23,24)
InChIKeyGYVTUKVZSHRJJF-UHFFFAOYSA-N
MW452.54 g/mol
LogP1.25
Rot. Bonds7

About 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide

4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide (PubChem CID 23447463) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
PubChem CID23447463
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)CC2=O)cc1
InChIInChI=1S/C22H24N6O3S/c23-22(24)19-5-1-18(2-6-19)14-27-11-12-28(15-21(27)29)32(30,31)20-7-3-17(4-8-20)13-26-10-9-25-16-26/h1-10,16H,11-15H2,(H3,23,24)
InChIKeyGYVTUKVZSHRJJF-UHFFFAOYSA-N
XLogP1.25
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-ethanimidoylpiperidin-4-yl)methyl]-4-[4-(imidazol-1-ylmethyl)phenyl]sulfonylpiperazin-2-one
CID 23447530
6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride
CID 23447407
acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide
CID 159984136
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43917946
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride
CID 23447518
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 54291540
3-fluoro-4-(imidazol-1-ylmethyl)benzenecarboximidamide
CID 24691944
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
2-(4-benzhydrylsulfonyl-2-oxopiperazin-1-yl)-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 57104254

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide (CID 23447463) is 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cn4ccnc4)cc3)CC2=O)cc1.
What is the InChIKey of 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is GYVTUKVZSHRJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c23-22(24)19-5-1-18(2-6-19)14-27-11-12-28(15-21(27)29)32(30,31)20-7-3-17(4-8-20)13-26-10-9-25-16-26/h1-10,16H,11-15H2,(H3,23,24).
What are the key properties of 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 452.54 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 23447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).