3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide

C24H30FN3O5S — CID 38748199

IUPAC3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIInChI=1S/C24H30FN3O5S/c1-5-28(6-2)34(31,32)19-8-10-23(33-4)20(16-19)24(30)27-13-11-26(12-14-27)22-9-7-18(17(3)29)15-21(22)25/h7-10,15-16H,5-6,11-14H2,1-4H3
InChIKeyXNKADBDWBXMAKF-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.03
Rot. Bonds8

About 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide

3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide (PubChem CID 38748199) has the molecular formula C24H30FN3O5S and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
PubChem CID38748199
Molecular FormulaC24H30FN3O5S
Molecular Weight491.59 g/mol
Exact Mass491.19
IUPAC Name3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
InChIInChI=1S/C24H30FN3O5S/c1-5-28(6-2)34(31,32)19-8-10-23(33-4)20(16-19)24(30)27-13-11-26(12-14-27)22-9-7-18(17(3)29)15-21(22)25/h7-10,15-16H,5-6,11-14H2,1-4H3
InChIKeyXNKADBDWBXMAKF-UHFFFAOYSA-N
XLogP3.03
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
1-[3-fluoro-4-[4-[5-methylsulfonyl-2-(3,3,3-trifluoropropoxy)benzoyl]piperazin-1-yl]phenyl]ethanone
CID 69037825
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(2,2-dimethylpropoxy)-N-methylbenzenesulfonamide
CID 69037529
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
N,N-diethyl-4-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24546009
1-[3-fluoro-4-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 68839627
1-[3-fluoro-4-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793671
1-[3-fluoro-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 26541806
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607
3-[4-[1-(2-chlorophenyl)ethyl]piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 55650985
N,N-diethyl-3-(4-phenylpiperazine-1-carbonyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 29198849

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide (CID 38748199) is 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)c1.
What is the InChIKey of 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide?
The InChIKey is XNKADBDWBXMAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O5S/c1-5-28(6-2)34(31,32)19-8-10-23(33-4)20(16-19)24(30)27-13-11-26(12-14-27)22-9-7-18(17(3)29)15-21(22)25/h7-10,15-16H,5-6,11-14H2,1-4H3.
What are the key properties of 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide?
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide has a molecular weight of 491.59 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-N,N-diethyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 38748199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).