3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide

C23H26F4N4O4S — CID 11421212

IUPAC3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C23H26F4N4O4S/c1-28-36(33,34)17-3-5-20(30-10-12-35-13-11-30)18(15-17)22(32)31-8-6-29(7-9-31)21-4-2-16(14-19(21)24)23(25,26)27/h2-5,14-15,28H,6-13H2,1H3
InChIKeyUDPKBPQKKRZMNY-UHFFFAOYSA-N
MW530.54 g/mol
LogP2.55
Rot. Bonds5

About 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide

3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 11421212) has the molecular formula C23H26F4N4O4S and a molecular weight of 530.54 g/mol. Its IUPAC name is 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
PubChem CID11421212
Molecular FormulaC23H26F4N4O4S
Molecular Weight530.54 g/mol
Exact Mass530.16
IUPAC Name3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C23H26F4N4O4S/c1-28-36(33,34)17-3-5-20(30-10-12-35-13-11-30)18(15-17)22(32)31-8-6-29(7-9-31)21-4-2-16(14-19(21)24)23(25,26)27/h2-5,14-15,28H,6-13H2,1H3
InChIKeyUDPKBPQKKRZMNY-UHFFFAOYSA-N
XLogP2.55
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(5-methyl-2-morpholin-4-ylphenyl)methanone;formaldehyde;methanol
CID 143013253
3-[4-(3-fluoro-4-methylphenyl)piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 71163796
2,2,2-trifluoro-1-[3-fluoro-4-[4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11671119
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
4-(3-hydroxypiperidin-1-yl)-N-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 59793510
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;1-[4-(trifluoromethyl)phenyl]piperazine
CID 159981198
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 11488879
[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91083137
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide (CID 11421212) is 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3F)CC2)c1.
What is the InChIKey of 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is UDPKBPQKKRZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O4S/c1-28-36(33,34)17-3-5-20(30-10-12-35-13-11-30)18(15-17)22(32)31-8-6-29(7-9-31)21-4-2-16(14-19(21)24)23(25,26)27/h2-5,14-15,28H,6-13H2,1H3.
What are the key properties of 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 530.54 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-N-methyl-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 11421212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).