4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide

C22H26F3N3O7S3 — CID 18387790

IUPAC4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C22H26F3N3O7S3/c1-37(30,31)27-11-12-28(17(14-27)21(29)26-35-19-4-2-3-13-34-19)38(32,33)20-10-9-18(36-20)15-5-7-16(8-6-15)22(23,24)25/h5-10,17,19H,2-4,11-14H2,1H3,(H,26,29)
InChIKeyZTOAOIJVJOBZBC-UHFFFAOYSA-N
MW597.66 g/mol
LogP2.64
Rot. Bonds7

About 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide

4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide (PubChem CID 18387790) has the molecular formula C22H26F3N3O7S3 and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
PubChem CID18387790
Molecular FormulaC22H26F3N3O7S3
Molecular Weight597.66 g/mol
Exact Mass597.09
IUPAC Name4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C22H26F3N3O7S3/c1-37(30,31)27-11-12-28(17(14-27)21(29)26-35-19-4-2-3-13-34-19)38(32,33)20-10-9-18(36-20)15-5-7-16(8-6-15)22(23,24)25/h5-10,17,19H,2-4,11-14H2,1H3,(H,26,29)
InChIKeyZTOAOIJVJOBZBC-UHFFFAOYSA-N
XLogP2.64
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 54522637
[4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate
CID 22901471
4-methylsulfonyl-N-(oxan-2-yloxy)-1-(4-thiophen-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 18387553
(2R)-4-butanoyl-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 54549013
ethyl 2-[[4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazine-1-carbonyl]amino]acetate
CID 18387686
1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-hydroxy-4-methylsulfonylpiperazine-2-carboxamide
CID 18387690
(2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 22901472
sodium;(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-hydroxy-4-methylsulfonylpiperazine-2-carboxamide;hydride
CID 173236124
(2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-hydroxy-4-methylsulfonylpiperazine-2-carboxamide
CID 54303971
2-[7-[5-(4-fluorophenyl)thiophen-2-yl]-4-methylsulfonyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276686
(3R)-1-(4-methylbenzoyl)-N-[(2S)-oxan-2-yl]oxypiperidine-3-carboxamide
CID 52828959
(E)-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86621690

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide (CID 18387790) is 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide is CS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)C(C(=O)NOC2CCCCO2)C1.
What is the InChIKey of 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide?
The InChIKey is ZTOAOIJVJOBZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O7S3/c1-37(30,31)27-11-12-28(17(14-27)21(29)26-35-19-4-2-3-13-34-19)38(32,33)20-10-9-18(36-20)15-5-7-16(8-6-15)22(23,24)25/h5-10,17,19H,2-4,11-14H2,1H3,(H,26,29).
What are the key properties of 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide?
4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide has a molecular weight of 597.66 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 18387790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).