acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide

C21H28N4O5S — CID 174413708

IUPACacetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C19H24N4O3S.C2H4O2/c1-26-17-6-8-18(9-7-17)27(24,25)23-12-10-22(11-13-23)14-15-2-4-16(5-3-15)19(20)21;1-2(3)4/h2-9H,10-14H2,1H3,(H3,20,21);1H3,(H,3,4)
InChIKeyOEYWEBOJBYAHLH-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.58
Rot. Bonds6

About acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide

acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide (PubChem CID 174413708) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
PubChem CID174413708
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nameacetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C19H24N4O3S.C2H4O2/c1-26-17-6-8-18(9-7-17)27(24,25)23-12-10-22(11-13-23)14-15-2-4-16(5-3-15)19(20)21;1-2(3)4/h2-9H,10-14H2,1H3,(H3,20,21);1H3,(H,3,4)
InChIKeyOEYWEBOJBYAHLH-UHFFFAOYSA-N
XLogP1.58
TPSA137.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 70074881
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide (CID 174413708) is acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is OEYWEBOJBYAHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.C2H4O2/c1-26-17-6-8-18(9-7-17)27(24,25)23-12-10-22(11-13-23)14-15-2-4-16(5-3-15)19(20)21;1-2(3)4/h2-9H,10-14H2,1H3,(H3,20,21);1H3,(H,3,4).
What are the key properties of acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide?
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 448.55 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 174413708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).