1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide

C15H20FN3O2S — CID 140993557

IUPAC1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(CF)cc1)NCCCCn1ccnc1
InChIInChI=1S/C15H20FN3O2S/c16-11-14-3-5-15(6-4-14)12-22(20,21)18-7-1-2-9-19-10-8-17-13-19/h3-6,8,10,13,18H,1-2,7,9,11-12H2
InChIKeyCDOWKHDDRXBKAJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.25
Rot. Bonds9

About 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide

1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide (PubChem CID 140993557) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide
PubChem CID140993557
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC Name1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(CF)cc1)NCCCCn1ccnc1
InChIInChI=1S/C15H20FN3O2S/c16-11-14-3-5-15(6-4-14)12-22(20,21)18-7-1-2-9-19-10-8-17-13-19/h3-6,8,10,13,18H,1-2,7,9,11-12H2
InChIKeyCDOWKHDDRXBKAJ-UHFFFAOYSA-N
XLogP2.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide?
The IUPAC name of 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide (CID 140993557) is 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide.
What is the SMILES notation for 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide?
The canonical SMILES for 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide is O=S(=O)(Cc1ccc(CF)cc1)NCCCCn1ccnc1.
What is the InChIKey of 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide?
The InChIKey is CDOWKHDDRXBKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c16-11-14-3-5-15(6-4-14)12-22(20,21)18-7-1-2-9-19-10-8-17-13-19/h3-6,8,10,13,18H,1-2,7,9,11-12H2.
What are the key properties of 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide?
1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide has a molecular weight of 325.41 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(fluoromethyl)phenyl]-N-(4-imidazol-1-ylbutyl)methanesulfonamide is sourced from PubChem (CID 140993557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).