3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide

C20H21ClN4O3S — CID 54291540

IUPAC3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCN(S(=O)(=O)C=Cc3cccc(Cl)c3)CC2=O)c1
InChIInChI=1S/C20H21ClN4O3S/c21-18-6-2-3-15(12-18)7-10-29(27,28)25-9-8-24(19(26)14-25)13-16-4-1-5-17(11-16)20(22)23/h1-7,10-12H,8-9,13-14H2,(H3,22,23)
InChIKeyRXVLPBWBAHNSNX-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.27
Rot. Bonds6

About 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide

3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide (PubChem CID 54291540) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
PubChem CID54291540
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCN(S(=O)(=O)C=Cc3cccc(Cl)c3)CC2=O)c1
InChIInChI=1S/C20H21ClN4O3S/c21-18-6-2-3-15(12-18)7-10-29(27,28)25-9-8-24(19(26)14-25)13-16-4-1-5-17(11-16)20(22)23/h1-7,10-12H,8-9,13-14H2,(H3,22,23)
InChIKeyRXVLPBWBAHNSNX-UHFFFAOYSA-N
XLogP2.27
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide (CID 54291540) is 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CCN(S(=O)(=O)C=Cc3cccc(Cl)c3)CC2=O)c1.
What is the InChIKey of 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is RXVLPBWBAHNSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-18-6-2-3-15(12-18)7-10-29(27,28)25-9-8-24(19(26)14-25)13-16-4-1-5-17(11-16)20(22)23/h1-7,10-12H,8-9,13-14H2,(H3,22,23).
What are the key properties of 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide?
3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 432.93 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 54291540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).