N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C20H27IN4O4S — CID 111167110

IUPACN-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C20H26N4O4S.HI/c1-21-20(22-10-6-16-29(26,27)17-7-3-2-4-8-17)24-13-11-23(12-14-24)19(25)18-9-5-15-28-18;/h2-5,7-9,15H,6,10-14,16H2,1H3,(H,21,22);1H
InChIKeyLCSGKJNNGQVBKK-UHFFFAOYSA-N
MW546.43 g/mol
LogP2.09
Rot. Bonds6

About N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111167110) has the molecular formula C20H27IN4O4S and a molecular weight of 546.43 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111167110
Molecular FormulaC20H27IN4O4S
Molecular Weight546.43 g/mol
Exact Mass546.08
IUPAC NameN-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C20H26N4O4S.HI/c1-21-20(22-10-6-16-29(26,27)17-7-3-2-4-8-17)24-13-11-23(12-14-24)19(25)18-9-5-15-28-18;/h2-5,7-9,15H,6,10-14,16H2,1H3,(H,21,22);1H
InChIKeyLCSGKJNNGQVBKK-UHFFFAOYSA-N
XLogP2.09
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-carbonyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111166347
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
N-[3-(N-ethylanilino)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166874
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167903
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
4-(furan-2-carbonyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111168423
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide
CID 111168515
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
N-[3-(benzenesulfonyl)propyl]-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 166198860
4-(furan-2-carbonyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111168013
N-[3-(benzimidazol-1-yl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 111167463

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111167110) is N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCS(=O)(=O)c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is LCSGKJNNGQVBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S.HI/c1-21-20(22-10-6-16-29(26,27)17-7-3-2-4-8-17)24-13-11-23(12-14-24)19(25)18-9-5-15-28-18;/h2-5,7-9,15H,6,10-14,16H2,1H3,(H,21,22);1H.
What are the key properties of N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 546.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)propyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111167110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).