acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide

C21H26N4O5S — CID 162318159

IUPACacetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N4O3S.C2H4O2/c20-19(21)16-8-6-15(7-9-16)14-18(24)22-10-12-23(13-11-22)27(25,26)17-4-2-1-3-5-17;1-2(3)4/h1-9H,10-14H2,(H3,20,21);1H3,(H,3,4)
InChIKeyYIYKZZAIXOMVJM-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.14
Rot. Bonds5

About acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide

acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide (PubChem CID 162318159) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
PubChem CID162318159
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Nameacetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N4O3S.C2H4O2/c20-19(21)16-8-6-15(7-9-16)14-18(24)22-10-12-23(13-11-22)27(25,26)17-4-2-1-3-5-17;1-2(3)4/h1-9H,10-14H2,(H3,20,21);1H3,(H,3,4)
InChIKeyYIYKZZAIXOMVJM-UHFFFAOYSA-N
XLogP1.14
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.14
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

4-[3-oxo-3-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]propyl]benzenecarboximidamide
CID 18382226
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804141
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708
acetic acid;3-methyl-4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162319118
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7899574
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide (CID 162318159) is acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide?
The InChIKey is YIYKZZAIXOMVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S.C2H4O2/c20-19(21)16-8-6-15(7-9-16)14-18(24)22-10-12-23(13-11-22)27(25,26)17-4-2-1-3-5-17;1-2(3)4/h1-9H,10-14H2,(H3,20,21);1H3,(H,3,4).
What are the key properties of acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide?
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide has a molecular weight of 446.53 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide is sourced from PubChem (CID 162318159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).