2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide

C22H26FN3O4S — CID 56543165

IUPAC2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C22H26FN3O4S/c1-16-7-8-17(15-20(16)24-21(27)18-5-3-4-6-19(18)23)22(28)26-11-9-25(10-12-26)13-14-31(2,29)30/h3-8,15H,9-14H2,1-2H3,(H,24,27)
InChIKeyRJIGSBNLZKRNCA-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.19
Rot. Bonds6

About 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide

2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide (PubChem CID 56543165) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
PubChem CID56543165
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1NC(=O)c1ccccc1F
InChIInChI=1S/C22H26FN3O4S/c1-16-7-8-17(15-20(16)24-21(27)18-5-3-4-6-19(18)23)22(28)26-11-9-25(10-12-26)13-14-31(2,29)30/h3-8,15H,9-14H2,1-2H3,(H,24,27)
InChIKeyRJIGSBNLZKRNCA-UHFFFAOYSA-N
XLogP2.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[2-methyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 39290700
tert-butyl 4-[2-[[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]amino]ethyl]piperazine-1-carboxylate
CID 55991289
3-[(2-fluorobenzoyl)amino]-4-methyl-N-methylsulfonylbenzamide
CID 146154056
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 78875548
N-[2-methyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 112820366
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119259430
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
(2R,3R)-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115383
(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753469
[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533673
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470
2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158103

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide (CID 56543165) is 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide is Cc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)cc1NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide?
The InChIKey is RJIGSBNLZKRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-16-7-8-17(15-20(16)24-21(27)18-5-3-4-6-19(18)23)22(28)26-11-9-25(10-12-26)13-14-31(2,29)30/h3-8,15H,9-14H2,1-2H3,(H,24,27).
What are the key properties of 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide?
2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide has a molecular weight of 447.53 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 56543165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).