N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid

C22H28FN3O7S — CID 45283692

IUPACN-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid
SMILESCc1ccc(S(=O)(=O)N(CC(O)CN2CCNCC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26FN3O3S.C2H2O4/c1-16-2-8-20(9-3-16)28(26,27)24(18-6-4-17(21)5-7-18)15-19(25)14-23-12-10-22-11-13-23;3-1(4)2(5)6/h2-9,19,22,25H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyLNRWKLLGRIQAJC-UHFFFAOYSA-N
MW497.55 g/mol
LogP0.75
Rot. Bonds7

About N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid

N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid (PubChem CID 45283692) has the molecular formula C22H28FN3O7S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid
PubChem CID45283692
Molecular FormulaC22H28FN3O7S
Molecular Weight497.55 g/mol
Exact Mass497.16
IUPAC NameN-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid
SMILESCc1ccc(S(=O)(=O)N(CC(O)CN2CCNCC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26FN3O3S.C2H2O4/c1-16-2-8-20(9-3-16)28(26,27)24(18-6-4-17(21)5-7-18)15-19(25)14-23-12-10-22-11-13-23;3-1(4)2(5)6/h2-9,19,22,25H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyLNRWKLLGRIQAJC-UHFFFAOYSA-N
XLogP0.75
TPSA147.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 71945543
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3151264
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1077008
N-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 40774094
N-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1077012
N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528
N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-phenylbenzenesulfonamide
CID 3133092
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1320921
N-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 983510
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904
N-(4-fluorophenyl)-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1009849
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid?
The IUPAC name of N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid (CID 45283692) is N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid.
What is the SMILES notation for N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid?
The canonical SMILES for N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid is Cc1ccc(S(=O)(=O)N(CC(O)CN2CCNCC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid?
The InChIKey is LNRWKLLGRIQAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S.C2H2O4/c1-16-2-8-20(9-3-16)28(26,27)24(18-6-4-17(21)5-7-18)15-19(25)14-23-12-10-22-11-13-23;3-1(4)2(5)6/h2-9,19,22,25H,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid?
N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid has a molecular weight of 497.55 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-(2-hydroxy-3-piperazin-1-ylpropyl)-4-methylbenzenesulfonamide;oxalic acid is sourced from PubChem (CID 45283692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).