3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide

C25H28N4O3S — CID 4713371

IUPAC3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H28N4O3S/c26-24(27)20-11-6-8-18(16-20)17-22(25(30)29-14-4-1-5-15-29)28-33(31,32)23-13-7-10-19-9-2-3-12-21(19)23/h2-3,6-13,16,22,28H,1,4-5,14-15,17H2,(H3,26,27)
InChIKeySFYGGBIILXMJDK-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.03
Rot. Bonds7

About 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide

3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (PubChem CID 4713371) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
PubChem CID4713371
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCCCC2)c1
InChIInChI=1S/C25H28N4O3S/c26-24(27)20-11-6-8-18(16-20)17-22(25(30)29-14-4-1-5-15-29)28-33(31,32)23-13-7-10-19-9-2-3-12-21(19)23/h2-3,6-13,16,22,28H,1,4-5,14-15,17H2,(H3,26,27)
InChIKeySFYGGBIILXMJDK-UHFFFAOYSA-N
XLogP3.03
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide
CID 57303460
3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
CID 100942192
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
N-(1-oxo-4-phenyl-1-piperidin-1-ylbutan-2-yl)naphthalene-1-sulfonamide
CID 58504910
1-[3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 4713415
1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]-N-methylpiperidine-3-carboxamide
CID 100942200
1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-3-carboxamide
CID 25032202
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406

Frequently Asked Questions

What is the IUPAC name of 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide?
The IUPAC name of 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide (CID 4713371) is 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCCCC2)c1.
What is the InChIKey of 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide?
The InChIKey is SFYGGBIILXMJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c26-24(27)20-11-6-8-18(16-20)17-22(25(30)29-14-4-1-5-15-29)28-33(31,32)23-13-7-10-19-9-2-3-12-21(19)23/h2-3,6-13,16,22,28H,1,4-5,14-15,17H2,(H3,26,27).
What are the key properties of 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide?
3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide has a molecular weight of 464.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide is sourced from PubChem (CID 4713371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).