N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C25H32FN3O4S — CID 38046295

IUPACN-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c(C)c1C
InChIInChI=1S/C25H32FN3O4S/c1-16-17(2)19(4)24(20(5)18(16)3)34(32,33)27-11-10-23(30)28-12-14-29(15-13-28)25(31)21-6-8-22(26)9-7-21/h6-9,27H,10-15H2,1-5H3
InChIKeyYDDNEBJZWHJTSP-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.02
Rot. Bonds6

About N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 38046295) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID38046295
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC NameN-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c(C)c1C
InChIInChI=1S/C25H32FN3O4S/c1-16-17(2)19(4)24(20(5)18(16)3)34(32,33)27-11-10-23(30)28-12-14-29(15-13-28)25(31)21-6-8-22(26)9-7-21/h6-9,27H,10-15H2,1-5H3
InChIKeyYDDNEBJZWHJTSP-UHFFFAOYSA-N
XLogP3.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 55850858
2,3,4,5,6-pentamethyl-N-[3-oxo-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 55440149
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 9207355
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533747
3-[(4-fluorophenyl)sulfonylamino]-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 55708983
N-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]pyridine-3-sulfonamide
CID 31951447
1-[4-(4-fluorobenzoyl)piperazin-1-yl]nonan-1-one
CID 78848555
2,3,4,5,6-pentamethyl-N-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]benzenesulfonamide
CID 51293304
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 171154784
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]butanamide
CID 87010279
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride
CID 119413364
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364923

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 38046295) is N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c(C)c1C.
What is the InChIKey of N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is YDDNEBJZWHJTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-16-17(2)19(4)24(20(5)18(16)3)34(32,33)27-11-10-23(30)28-12-14-29(15-13-28)25(31)21-6-8-22(26)9-7-21/h6-9,27H,10-15H2,1-5H3.
What are the key properties of N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 489.61 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 38046295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).