4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide

C25H26FN3O3S — CID 35342590

IUPAC4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1ccccc1CN1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN3O3S/c1-19-6-2-3-7-20(19)18-28-14-16-29(17-15-28)25(30)23-8-4-5-9-24(23)27-33(31,32)22-12-10-21(26)11-13-22/h2-13,27H,14-18H2,1H3
InChIKeyGNTVLHIKSOFPQA-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.89
Rot. Bonds6

About 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide

4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 35342590) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID35342590
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1ccccc1CN1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN3O3S/c1-19-6-2-3-7-20(19)18-28-14-16-29(17-15-28)25(30)23-8-4-5-9-24(23)27-33(31,32)22-12-10-21(26)11-13-22/h2-13,27H,14-18H2,1H3
InChIKeyGNTVLHIKSOFPQA-UHFFFAOYSA-N
XLogP3.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aziridine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 2336130
4-fluoro-N-[2-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55646336
N-[2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 2336837
N-[2-chloro-5-[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 167771210
4-fluoro-N-[2-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55371330
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 29092944
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686
2-[(4-methylphenyl)sulfonylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 3976213
4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46564162
ethyl 4-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 17311460
N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 53258539

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 35342590) is 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide is Cc1ccccc1CN1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is GNTVLHIKSOFPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-19-6-2-3-7-20(19)18-28-14-16-29(17-15-28)25(30)23-8-4-5-9-24(23)27-33(31,32)22-12-10-21(26)11-13-22/h2-13,27H,14-18H2,1H3.
What are the key properties of 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide?
4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 467.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 35342590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).