3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide

C23H30FN3O6S2 — CID 69290131

IUPAC3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(C)C)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1
InChIInChI=1S/C23H30FN3O6S2/c1-16(2)15-33-22-8-6-18(35(31,32)25-3)13-19(22)23(28)27-11-9-26(10-12-27)21-7-5-17(14-20(21)24)34(4,29)30/h5-8,13-14,16,25H,9-12,15H2,1-4H3
InChIKeyDHKWDXPRLBXGCU-UHFFFAOYSA-N
MW527.64 g/mol
LogP2.13
Rot. Bonds8

About 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide

3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide (PubChem CID 69290131) has the molecular formula C23H30FN3O6S2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
PubChem CID69290131
Molecular FormulaC23H30FN3O6S2
Molecular Weight527.64 g/mol
Exact Mass527.16
IUPAC Name3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(C)C)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1
InChIInChI=1S/C23H30FN3O6S2/c1-16(2)15-33-22-8-6-18(35(31,32)25-3)13-19(22)23(28)27-11-9-26(10-12-27)21-7-5-17(14-20(21)24)34(4,29)30/h5-8,13-14,16,25H,9-12,15H2,1-4H3
InChIKeyDHKWDXPRLBXGCU-UHFFFAOYSA-N
XLogP2.13
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide 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

[4-[2,4-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(2-methylpropoxy)-5-methylsulfonylphenyl]methanone
CID 90822133
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(2,2-dimethylpropoxy)-N-methylbenzenesulfonamide
CID 69037529
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-4-(2-methoxyethoxy)-N-methylbenzenesulfonamide
CID 69291962
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
3-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-4-(cyclobutylmethoxy)-N-methylbenzenesulfonamide
CID 69292816
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
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
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide?
The IUPAC name of 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide (CID 69290131) is 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(C)C)c(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1.
What is the InChIKey of 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide?
The InChIKey is DHKWDXPRLBXGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O6S2/c1-16(2)15-33-22-8-6-18(35(31,32)25-3)13-19(22)23(28)27-11-9-26(10-12-27)21-7-5-17(14-20(21)24)34(4,29)30/h5-8,13-14,16,25H,9-12,15H2,1-4H3.
What are the key properties of 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide?
3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide has a molecular weight of 527.64 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide is sourced from PubChem (CID 69290131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).