4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

C25H23ClFN5O2S — CID 59689551

IUPAC4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C(c2ccccc2)C1
InChIInChI=1S/C25H23ClFN5O2S/c1-18-7-5-6-10-23(18)30-25(29-17-28)31-13-14-32(24(16-31)19-8-3-2-4-9-19)35(33,34)20-11-12-22(27)21(26)15-20/h2-12,15,24H,13-14,16H2,1H3,(H,29,30)
InChIKeyMPMDLFXJBMVXAO-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.59
Rot. Bonds4

About 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (PubChem CID 59689551) has the molecular formula C25H23ClFN5O2S and a molecular weight of 512.01 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
PubChem CID59689551
Molecular FormulaC25H23ClFN5O2S
Molecular Weight512.01 g/mol
Exact Mass511.12
IUPAC Name4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C(c2ccccc2)C1
InChIInChI=1S/C25H23ClFN5O2S/c1-18-7-5-6-10-23(18)30-25(29-17-28)31-13-14-32(24(16-31)19-8-3-2-4-9-19)35(33,34)20-11-12-22(27)21(26)15-20/h2-12,15,24H,13-14,16H2,1H3,(H,29,30)
InChIKeyMPMDLFXJBMVXAO-UHFFFAOYSA-N
XLogP4.59
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (CID 59689551) is 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C(c2ccccc2)C1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The InChIKey is MPMDLFXJBMVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2S/c1-18-7-5-6-10-23(18)30-25(29-17-28)31-13-14-32(24(16-31)19-8-3-2-4-9-19)35(33,34)20-11-12-22(27)21(26)15-20/h2-12,15,24H,13-14,16H2,1H3,(H,29,30).
What are the key properties of 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide has a molecular weight of 512.01 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)sulfonyl-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 59689551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).