3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide

C20H21FN4O3S — CID 4713298

IUPAC3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCCCS(=O)(=O)n1c(N)nc2ccc(C(=CC(=O)NC)c3cccc(F)c3)cc21
InChIInChI=1S/C20H21FN4O3S/c1-3-9-29(27,28)25-18-11-14(7-8-17(18)24-20(25)22)16(12-19(26)23-2)13-5-4-6-15(21)10-13/h4-8,10-12H,3,9H2,1-2H3,(H2,22,24)(H,23,26)
InChIKeyRMGAIFYKOIAXHO-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.52
Rot. Bonds6

About 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide

3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 4713298) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide
PubChem CID4713298
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCCCS(=O)(=O)n1c(N)nc2ccc(C(=CC(=O)NC)c3cccc(F)c3)cc21
InChIInChI=1S/C20H21FN4O3S/c1-3-9-29(27,28)25-18-11-14(7-8-17(18)24-20(25)22)16(12-19(26)23-2)13-5-4-6-15(21)10-13/h4-8,10-12H,3,9H2,1-2H3,(H2,22,24)(H,23,26)
InChIKeyRMGAIFYKOIAXHO-UHFFFAOYSA-N
XLogP2.52
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide (CID 4713298) is 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide is CCCS(=O)(=O)n1c(N)nc2ccc(C(=CC(=O)NC)c3cccc(F)c3)cc21.
What is the InChIKey of 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is RMGAIFYKOIAXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-3-9-29(27,28)25-18-11-14(7-8-17(18)24-20(25)22)16(12-19(26)23-2)13-5-4-6-15(21)10-13/h4-8,10-12H,3,9H2,1-2H3,(H2,22,24)(H,23,26).
What are the key properties of 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide?
3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 416.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 4713298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).