4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide

C26H28N4O3S — CID 18382226

IUPAC4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H28N4O3S/c27-26(28)23-9-6-20(7-10-23)8-15-25(31)29-16-18-30(19-17-29)34(32,33)24-13-11-22(12-14-24)21-4-2-1-3-5-21/h1-7,9-14H,8,15-19H2,(H3,27,28)
InChIKeyCIHHZJODRIUFPY-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.10
Rot. Bonds7

About 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide

4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide (PubChem CID 18382226) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
PubChem CID18382226
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C26H28N4O3S/c27-26(28)23-9-6-20(7-10-23)8-15-25(31)29-16-18-30(19-17-29)34(32,33)24-13-11-22(12-14-24)21-4-2-1-3-5-21/h1-7,9-14H,8,15-19H2,(H3,27,28)
InChIKeyCIHHZJODRIUFPY-UHFFFAOYSA-N
XLogP3.10
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
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

4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162319118
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 52687597
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide?
The IUPAC name of 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide (CID 18382226) is 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide?
The InChIKey is CIHHZJODRIUFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c27-26(28)23-9-6-20(7-10-23)8-15-25(31)29-16-18-30(19-17-29)34(32,33)24-13-11-22(12-14-24)21-4-2-1-3-5-21/h1-7,9-14H,8,15-19H2,(H3,27,28).
What are the key properties of 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide?
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide has a molecular weight of 476.60 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide is sourced from PubChem (CID 18382226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).