acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide

C15H22N4O5S — CID 162310862

IUPACacetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C13H18N4O3S.C2H4O2/c1-21(19,20)17-8-6-16(7-9-17)13(18)11-4-2-10(3-5-11)12(14)15;1-2(3)4/h2-5H,6-9H2,1H3,(H3,14,15);1H3,(H,3,4)
InChIKeyMENGGCOOSRZKQT-UHFFFAOYSA-N
MW370.43 g/mol
LogP-0.22
Rot. Bonds3

About acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide

acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide (PubChem CID 162310862) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
PubChem CID162310862
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Nameacetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C13H18N4O3S.C2H4O2/c1-21(19,20)17-8-6-16(7-9-17)13(18)11-4-2-10(3-5-11)12(14)15;1-2(3)4/h2-5H,6-9H2,1H3,(H3,14,15);1H3,(H,3,4)
InChIKeyMENGGCOOSRZKQT-UHFFFAOYSA-N
XLogP-0.22
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.22
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-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
acetic acid;4-[4-(4-propylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162315952
acetic acid;4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 174431704
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387
4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 18382172
acetic acid;4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 162319671
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
4-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 18382282
4-[4-(2-amino-4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 18382188
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide?
The IUPAC name of acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide (CID 162310862) is acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide?
The canonical SMILES for acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide?
The InChIKey is MENGGCOOSRZKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S.C2H4O2/c1-21(19,20)17-8-6-16(7-9-17)13(18)11-4-2-10(3-5-11)12(14)15;1-2(3)4/h2-5H,6-9H2,1H3,(H3,14,15);1H3,(H,3,4).
What are the key properties of acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide?
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide has a molecular weight of 370.43 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide is sourced from PubChem (CID 162310862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).