2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide

C19H20ClN5O2S2 — CID 135987451

IUPAC2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide
SMILESC#CCN/C(=N\CCSCc1nc[nH]c1C)C(C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O2S2/c1-3-8-22-19(23-9-10-28-12-17-14(2)24-13-25-17)18(11-21)29(26,27)16-6-4-15(20)5-7-16/h1,4-7,13,18H,8-10,12H2,2H3,(H,22,23)(H,24,25)
InChIKeyVANHWMOAQAOWQG-UHFFFAOYSA-N
MW449.99 g/mol
LogP2.59
Rot. Bonds9

About 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide

2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide (PubChem CID 135987451) has the molecular formula C19H20ClN5O2S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide
PubChem CID135987451
Molecular FormulaC19H20ClN5O2S2
Molecular Weight449.99 g/mol
Exact Mass449.07
IUPAC Name2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide
SMILESC#CCN/C(=N\CCSCc1nc[nH]c1C)C(C#N)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O2S2/c1-3-8-22-19(23-9-10-28-12-17-14(2)24-13-25-17)18(11-21)29(26,27)16-6-4-15(20)5-7-16/h1,4-7,13,18H,8-10,12H2,2H3,(H,22,23)(H,24,25)
InChIKeyVANHWMOAQAOWQG-UHFFFAOYSA-N
XLogP2.59
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide (CID 135987451) is 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide is C#CCN/C(=N\CCSCc1nc[nH]c1C)C(C#N)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide?
The InChIKey is VANHWMOAQAOWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S2/c1-3-8-22-19(23-9-10-28-12-17-14(2)24-13-25-17)18(11-21)29(26,27)16-6-4-15(20)5-7-16/h1,4-7,13,18H,8-10,12H2,2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide?
2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide has a molecular weight of 449.99 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-2-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-N-prop-2-ynylethanimidamide is sourced from PubChem (CID 135987451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).