benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate

C22H25F2N3O5S — CID 55874885

IUPACbenzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
SMILESO=C(NCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)OCc1ccccc1
InChIInChI=1S/C22H25F2N3O5S/c23-18-8-9-20(19(24)15-18)33(30,31)27-13-11-26(12-14-27)21(28)7-4-10-25-22(29)32-16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14,16H2,(H,25,29)
InChIKeyPFGGNUBLLMCDAX-UHFFFAOYSA-N
MW481.52 g/mol
LogP2.50
Rot. Bonds8

About benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate

benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 55874885) has the molecular formula C22H25F2N3O5S and a molecular weight of 481.52 g/mol. Its IUPAC name is benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID55874885
Molecular FormulaC22H25F2N3O5S
Molecular Weight481.52 g/mol
Exact Mass481.15
IUPAC Namebenzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
SMILESO=C(NCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)OCc1ccccc1
InChIInChI=1S/C22H25F2N3O5S/c23-18-8-9-20(19(24)15-18)33(30,31)27-13-11-26(12-14-27)21(28)7-4-10-25-22(29)32-16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14,16H2,(H,25,29)
InChIKeyPFGGNUBLLMCDAX-UHFFFAOYSA-N
XLogP2.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate 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-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 26381982
benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
CID 55822163
benzyl N-[(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 41275132
benzyl N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 16748954
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-phenylmethoxy-4-pyridinyl)methanone
CID 55997871
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55821651
4-phenyl-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55704511
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9365418

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate (CID 55874885) is benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate is O=C(NCCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is PFGGNUBLLMCDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O5S/c23-18-8-9-20(19(24)15-18)33(30,31)27-13-11-26(12-14-27)21(28)7-4-10-25-22(29)32-16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15H,4,7,10-14,16H2,(H,25,29).
What are the key properties of benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate?
benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 481.52 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 55874885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).