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

C22H26F3N3O7S3 — CID 54565536

IUPAC(2R)-4-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@@H](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)/t17-,19?/m1/s1
InChIKeyZTOAOIJVJOBZBC-DUSLRRAJSA-N
MW597.66 g/mol
LogP2.64
Rot. Bonds7

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

(2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide (PubChem CID 54565536) has the molecular formula C22H26F3N3O7S3 and a molecular weight of 597.66 g/mol. Its IUPAC name is (2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
PubChem CID54565536
Molecular FormulaC22H26F3N3O7S3
Molecular Weight597.66 g/mol
Exact Mass597.09
IUPAC Name(2R)-4-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@@H](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)/t17-,19?/m1/s1
InChIKeyZTOAOIJVJOBZBC-DUSLRRAJSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide (CID 54565536) is (2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-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@@H](C(=O)NOC2CCCCO2)C1.
What is the InChIKey of (2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide?
The InChIKey is ZTOAOIJVJOBZBC-DUSLRRAJSA-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)/t17-,19?/m1/s1.
What are the key properties of (2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide?
(2R)-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 (2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 54565536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).