N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide

C20H26FN3O3S — CID 42388975

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H26FN3O3S/c1-27-17-7-9-18(10-8-17)28(25,26)22-11-4-12-23-13-15-24(16-14-23)20-6-3-2-5-19(20)21/h2-3,5-10,22H,4,11-16H2,1H3
InChIKeyBSJHWVXLNGCQOY-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.32
Rot. Bonds8

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide (PubChem CID 42388975) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide
PubChem CID42388975
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H26FN3O3S/c1-27-17-7-9-18(10-8-17)28(25,26)22-11-4-12-23-13-15-24(16-14-23)20-6-3-2-5-19(20)21/h2-3,5-10,22H,4,11-16H2,1H3
InChIKeyBSJHWVXLNGCQOY-UHFFFAOYSA-N
XLogP2.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide (CID 42388975) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide?
The InChIKey is BSJHWVXLNGCQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-27-17-7-9-18(10-8-17)28(25,26)22-11-4-12-23-13-15-24(16-14-23)20-6-3-2-5-19(20)21/h2-3,5-10,22H,4,11-16H2,1H3.
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide has a molecular weight of 407.51 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 42388975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).