4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide

C21H17FN4O3S — CID 6216525

IUPAC4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN4O3S/c1-13-2-9-17(10-3-13)30(28,29)26-20(14-4-6-15(22)7-5-14)23-16-8-11-18-19(12-16)25-21(27)24-18/h2-12H,1H3,(H,23,26)(H2,24,25,27)
InChIKeyZOHPCPMEHXPMMH-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.55
Rot. Bonds4

About 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide

4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide (PubChem CID 6216525) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide
PubChem CID6216525
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide
SMILESCc1ccc(S(=O)(=O)/N=C(/Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN4O3S/c1-13-2-9-17(10-3-13)30(28,29)26-20(14-4-6-15(22)7-5-14)23-16-8-11-18-19(12-16)25-21(27)24-18/h2-12H,1H3,(H,23,26)(H2,24,25,27)
InChIKeyZOHPCPMEHXPMMH-UHFFFAOYSA-N
XLogP3.55
TPSA107.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide?
The IUPAC name of 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide (CID 6216525) is 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide.
What is the SMILES notation for 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide?
The canonical SMILES for 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide is Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide?
The InChIKey is ZOHPCPMEHXPMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-13-2-9-17(10-3-13)30(28,29)26-20(14-4-6-15(22)7-5-14)23-16-8-11-18-19(12-16)25-21(27)24-18/h2-12H,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide?
4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide has a molecular weight of 424.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenecarboximidamide is sourced from PubChem (CID 6216525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).