N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide

C22H25FN4O4S — CID 55953983

IUPACN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc1
InChIInChI=1S/C22H25FN4O4S/c1-26(22(28)16-9-11-20(12-10-16)32(29,30)27(2)31-3)13-5-8-19-15-21(25-24-19)17-6-4-7-18(23)14-17/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,24,25)
InChIKeyQMLWKVUJKSIBDP-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.10
Rot. Bonds9

About N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide

N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide (PubChem CID 55953983) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide
PubChem CID55953983
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc1
InChIInChI=1S/C22H25FN4O4S/c1-26(22(28)16-9-11-20(12-10-16)32(29,30)27(2)31-3)13-5-8-19-15-21(25-24-19)17-6-4-7-18(23)14-17/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,24,25)
InChIKeyQMLWKVUJKSIBDP-UHFFFAOYSA-N
XLogP3.10
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide?
The IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide (CID 55953983) is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide.
What is the SMILES notation for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide?
The canonical SMILES for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide is CON(C)S(=O)(=O)c1ccc(C(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)cc1.
What is the InChIKey of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide?
The InChIKey is QMLWKVUJKSIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-26(22(28)16-9-11-20(12-10-16)32(29,30)27(2)31-3)13-5-8-19-15-21(25-24-19)17-6-4-7-18(23)14-17/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,24,25).
What are the key properties of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide?
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide has a molecular weight of 460.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-4-[methoxy(methyl)sulfamoyl]-N-methylbenzamide is sourced from PubChem (CID 55953983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).