N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide

C17H20FN3O3S — CID 51123114

IUPACN-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide
SMILESC=CCN(Cc1ccccc1F)C(=O)c1cc(S(=O)(=O)NC)cn1C
InChIInChI=1S/C17H20FN3O3S/c1-4-9-21(11-13-7-5-6-8-15(13)18)17(22)16-10-14(12-20(16)3)25(23,24)19-2/h4-8,10,12,19H,1,9,11H2,2-3H3
InChIKeyNGTQOGJGKCQQHM-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.90
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide

N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide (PubChem CID 51123114) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide
PubChem CID51123114
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC NameN-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide
SMILESC=CCN(Cc1ccccc1F)C(=O)c1cc(S(=O)(=O)NC)cn1C
InChIInChI=1S/C17H20FN3O3S/c1-4-9-21(11-13-7-5-6-8-15(13)18)17(22)16-10-14(12-20(16)3)25(23,24)19-2/h4-8,10,12,19H,1,9,11H2,2-3H3
InChIKeyNGTQOGJGKCQQHM-UHFFFAOYSA-N
XLogP1.90
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide (CID 51123114) is N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide is C=CCN(Cc1ccccc1F)C(=O)c1cc(S(=O)(=O)NC)cn1C.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide?
The InChIKey is NGTQOGJGKCQQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-4-9-21(11-13-7-5-6-8-15(13)18)17(22)16-10-14(12-20(16)3)25(23,24)19-2/h4-8,10,12,19H,1,9,11H2,2-3H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide?
N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-1-methyl-4-(methylsulfamoyl)-N-prop-2-enylpyrrole-2-carboxamide is sourced from PubChem (CID 51123114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).