N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide

C27H36FN3O3S — CID 71612299

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(F)c2)CC1
InChIInChI=1S/C27H36FN3O3S/c1-20(32)29-14-16-30(17-15-29)24-11-8-21(26(28)18-24)19-31(23-6-5-7-23)35(33,34)25-12-9-22(10-13-25)27(2,3)4/h8-13,18,23H,5-7,14-17,19H2,1-4H3
InChIKeyGLMBGUOOQNUUNB-UHFFFAOYSA-N
MW501.67 g/mol
LogP4.54
Rot. Bonds6

About N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide (PubChem CID 71612299) has the molecular formula C27H36FN3O3S and a molecular weight of 501.67 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide
PubChem CID71612299
Molecular FormulaC27H36FN3O3S
Molecular Weight501.67 g/mol
Exact Mass501.25
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(F)c2)CC1
InChIInChI=1S/C27H36FN3O3S/c1-20(32)29-14-16-30(17-15-29)24-11-8-21(26(28)18-24)19-31(23-6-5-7-23)35(33,34)25-12-9-22(10-13-25)27(2,3)4/h8-13,18,23H,5-7,14-17,19H2,1-4H3
InChIKeyGLMBGUOOQNUUNB-UHFFFAOYSA-N
XLogP4.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Tert-butylphenyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 1041738
N-[4-(4-Acetylpiperazin-1-Yl)-2-Fluorobenzyl]-N-Cyclobutylbenzenesulfonamide
CID 86346644
N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
1-(4-Tert-butylbenzenesulfonyl)-4-(2-fluorophenyl)piperazine
CID 1277351
Arylsulfonylpiperazine, 29
CID 19684374
Arylsulfonylpiperazine, 28
CID 44237029
Arylsulfonylpiperazine, 35
CID 44237030
N-(2,4-difluorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 2112121
[4-(2-Fluorophenyl)piperazin-1-yl]{1-[(4-methylphenyl)sulfonyl]piperidin-2-yl}methanone
CID 9551439
N-[4-(Diethylamino)phenyl]-2-{4-[4-(propan-2-YL)benzenesulfonyl]piperazin-1-YL}acetamide
CID 16034807
2-[(4-tert-Butyl-benzenesulfonyl)-p-tolyl-amino]-N,N-diethyl-acetamide
CID 10409682

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide (CID 71612299) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide is CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide?
The InChIKey is GLMBGUOOQNUUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3S/c1-20(32)29-14-16-30(17-15-29)24-11-8-21(26(28)18-24)19-31(23-6-5-7-23)35(33,34)25-12-9-22(10-13-25)27(2,3)4/h8-13,18,23H,5-7,14-17,19H2,1-4H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide has a molecular weight of 501.67 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide is sourced from PubChem (CID 71612299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).