acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide

C23H30N4O5S — CID 162315952

IUPACacetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(CCC)cc3)CC2)cc1
InChIInChI=1S/C21H26N4O3S.C2H4O2/c1-2-3-16-4-10-19(11-5-16)29(27,28)25-14-12-24(13-15-25)21(26)18-8-6-17(7-9-18)20(22)23;1-2(3)4/h4-11H,2-3,12-15H2,1H3,(H3,22,23);1H3,(H,3,4)
InChIKeyHVCYUNHPBKMOND-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.16
Rot. Bonds6

About acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide

acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide (PubChem CID 162315952) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
PubChem CID162315952
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Nameacetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(CCC)cc3)CC2)cc1
InChIInChI=1S/C21H26N4O3S.C2H4O2/c1-2-3-16-4-10-19(11-5-16)29(27,28)25-14-12-24(13-15-25)21(26)18-8-6-17(7-9-18)20(22)23;1-2(3)4/h4-11H,2-3,12-15H2,1H3,(H3,22,23);1H3,(H,3,4)
InChIKeyHVCYUNHPBKMOND-UHFFFAOYSA-N
XLogP2.16
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162319118
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8624100
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708
(3-aminophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119686746
acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide
CID 162313111
2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119269764

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide (CID 162315952) is acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(CCC)cc3)CC2)cc1.
What is the InChIKey of acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The InChIKey is HVCYUNHPBKMOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S.C2H4O2/c1-2-3-16-4-10-19(11-5-16)29(27,28)25-14-12-24(13-15-25)21(26)18-8-6-17(7-9-18)20(22)23;1-2(3)4/h4-11H,2-3,12-15H2,1H3,(H3,22,23);1H3,(H,3,4).
What are the key properties of acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide has a molecular weight of 474.58 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 162315952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).