acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide

C24H32N4O5S — CID 162319118

IUPACacetic acid;3-methyl-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)c(C)c1
InChIInChI=1S/C22H28N4O3S.C2H4O2/c1-3-4-17-5-8-19(9-6-17)30(28,29)26-13-11-25(12-14-26)22(27)20-10-7-18(21(23)24)15-16(20)2;1-2(3)4/h5-10,15H,3-4,11-14H2,1-2H3,(H3,23,24);1H3,(H,3,4)
InChIKeyLXANPTHERHMRJP-UHFFFAOYSA-N
MW488.61 g/mol
LogP2.47
Rot. Bonds6

About acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide

acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide (PubChem CID 162319118) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
PubChem CID162319118
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Nameacetic acid;3-methyl-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)c(C)c1
InChIInChI=1S/C22H28N4O3S.C2H4O2/c1-3-4-17-5-8-19(9-6-17)30(28,29)26-13-11-25(12-14-26)22(27)20-10-7-18(21(23)24)15-16(20)2;1-2(3)4/h5-10,15H,3-4,11-14H2,1-2H3,(H3,23,24);1H3,(H,3,4)
InChIKeyLXANPTHERHMRJP-UHFFFAOYSA-N
XLogP2.47
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.47
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;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
(4-hydroxyphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765347
4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide
CID 162313111
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
(2-chloro-4-fluorophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765367
(4-methylsulfanylphenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8624100
(3-aminophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone;hydrochloride
CID 119686746
2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119269764
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide (CID 162319118) is acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;3-methyl-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)c(C)c1.
What is the InChIKey of acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The InChIKey is LXANPTHERHMRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.C2H4O2/c1-3-4-17-5-8-19(9-6-17)30(28,29)26-13-11-25(12-14-26)22(27)20-10-7-18(21(23)24)15-16(20)2;1-2(3)4/h5-10,15H,3-4,11-14H2,1-2H3,(H3,23,24);1H3,(H,3,4).
What are the key properties of acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide has a molecular weight of 488.61 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 162319118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).