N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide

C24H30FN3O3S — CID 22429117

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)NCCCN3CCN(c4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C24H30FN3O3S/c1-19-7-9-20(10-8-19)32(30,31)24(11-12-24)23(29)26-13-4-14-27-15-17-28(18-16-27)22-6-3-2-5-21(22)25/h2-3,5-10H,4,11-18H2,1H3,(H,26,29)
InChIKeyJQUMZPZCHFPSSK-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.77
Rot. Bonds8

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 22429117) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
PubChem CID22429117
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)NCCCN3CCN(c4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C24H30FN3O3S/c1-19-7-9-20(10-8-19)32(30,31)24(11-12-24)23(29)26-13-4-14-27-15-17-28(18-16-27)22-6-3-2-5-21(22)25/h2-3,5-10H,4,11-18H2,1H3,(H,26,29)
InChIKeyJQUMZPZCHFPSSK-UHFFFAOYSA-N
XLogP2.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.77
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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Related Compounds

N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
1-[(4-methylphenyl)sulfonyl]-N-[3-(methylthio)phenyl]cyclopropanecarboxamide
CID 6621576
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-propionamide
CID 10072874
Cyclopropanecarboxylic acid (3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-amide
CID 10254142
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-acetamide
CID 10343434
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-isobutyramide
CID 10367560
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-butyramide
CID 10412550
6-methyl-N-[4-(methylsulfonyl)benzyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
CID 11619625
2-(4-ethylsulfonylphenyl)-N-[4-[[(2-fluorophenyl)methyl-propylamino]methyl]phenyl]acetamide
CID 141738554
N-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-4-methyl-benzenesulfonamide
CID 1316232
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2109300
N-(4-fluorophenyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}butanamide
CID 2136138

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide (CID 22429117) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide is Cc1ccc(S(=O)(=O)C2(C(=O)NCCCN3CCN(c4ccccc4F)CC3)CC2)cc1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is JQUMZPZCHFPSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-19-7-9-20(10-8-19)32(30,31)24(11-12-24)23(29)26-13-4-14-27-15-17-28(18-16-27)22-6-3-2-5-21(22)25/h2-3,5-10H,4,11-18H2,1H3,(H,26,29).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 2.77, 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]-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 22429117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).