N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide

C17H18FNO4S — CID 139548234

IUPACN-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S/c1-23-15-8-10-16(11-9-15)24(21,22)19-12-2-3-17(20)13-4-6-14(18)7-5-13/h4-11,19H,2-3,12H2,1H3
InChIKeyDAWMCICHXQRKKX-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.78
Rot. Bonds8

About N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide

N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide (PubChem CID 139548234) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide
PubChem CID139548234
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC NameN-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S/c1-23-15-8-10-16(11-9-15)24(21,22)19-12-2-3-17(20)13-4-6-14(18)7-5-13/h4-11,19H,2-3,12H2,1H3
InChIKeyDAWMCICHXQRKKX-UHFFFAOYSA-N
XLogP2.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.78
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 N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide (CID 139548234) is N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide?
The InChIKey is DAWMCICHXQRKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c1-23-15-8-10-16(11-9-15)24(21,22)19-12-2-3-17(20)13-4-6-14(18)7-5-13/h4-11,19H,2-3,12H2,1H3.
What are the key properties of N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide?
N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide has a molecular weight of 351.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-4-oxobutyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 139548234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).