acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide

C21H23F3N4O5S — CID 162335740

IUPACacetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H19F3N4O3S.C2H4O2/c20-19(21,22)15-5-2-6-16(12-15)30(28,29)26-9-7-25(8-10-26)18(27)14-4-1-3-13(11-14)17(23)24;1-2(3)4/h1-6,11-12H,7-10H2,(H3,23,24);1H3,(H,3,4)
InChIKeyUGJSMFCPLDDBMY-UHFFFAOYSA-N
MW500.50 g/mol
LogP2.23
Rot. Bonds4

About acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide

acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide (PubChem CID 162335740) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
PubChem CID162335740
Molecular FormulaC21H23F3N4O5S
Molecular Weight500.50 g/mol
Exact Mass500.13
IUPAC Nameacetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H19F3N4O3S.C2H4O2/c20-19(21,22)15-5-2-6-16(12-15)30(28,29)26-9-7-25(8-10-26)18(27)14-4-1-3-13(11-14)17(23)24;1-2(3)4/h1-6,11-12H,7-10H2,(H3,23,24);1H3,(H,3,4)
InChIKeyUGJSMFCPLDDBMY-UHFFFAOYSA-N
XLogP2.23
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 52.23
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

(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
3-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 18382093
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870263
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 26202322
(4-methyl-3-pyrrol-1-ylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16594122
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 27769595
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870232
4-[4-(4-phenylphenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 15860387

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide (CID 162335740) is acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
The InChIKey is UGJSMFCPLDDBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S.C2H4O2/c20-19(21,22)15-5-2-6-16(12-15)30(28,29)26-9-7-25(8-10-26)18(27)14-4-1-3-13(11-14)17(23)24;1-2(3)4/h1-6,11-12H,7-10H2,(H3,23,24);1H3,(H,3,4).
What are the key properties of acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide?
acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide has a molecular weight of 500.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 162335740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).