[2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate

C23H28FN3O9S3 — CID 54539736

IUPAC[2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1F
InChIInChI=1S/C23H28FN3O9S3/c1-15(28)35-19-7-6-16(13-17(19)24)20-8-9-22(37-20)39(32,33)27-11-10-26(38(2,30)31)14-18(27)23(29)25-36-21-5-3-4-12-34-21/h6-9,13,18,21H,3-5,10-12,14H2,1-2H3,(H,25,29)/t18-,21?/m1/s1
InChIKeyZCHMDLURINPWSK-ITUIMRKVSA-N
MW605.69 g/mol
LogP1.69
Rot. Bonds8

About [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate

[2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate (PubChem CID 54539736) has the molecular formula C23H28FN3O9S3 and a molecular weight of 605.69 g/mol. Its IUPAC name is [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate
PubChem CID54539736
Molecular FormulaC23H28FN3O9S3
Molecular Weight605.69 g/mol
Exact Mass605.10
IUPAC Name[2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1F
InChIInChI=1S/C23H28FN3O9S3/c1-15(28)35-19-7-6-16(13-17(19)24)20-8-9-22(37-20)39(32,33)27-11-10-26(38(2,30)31)14-18(27)23(29)25-36-21-5-3-4-12-34-21/h6-9,13,18,21H,3-5,10-12,14H2,1-2H3,(H,25,29)/t18-,21?/m1/s1
InChIKeyZCHMDLURINPWSK-ITUIMRKVSA-N
XLogP1.69
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate?
The IUPAC name of [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate (CID 54539736) is [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate.
What is the SMILES notation for [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate?
The canonical SMILES for [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1F.
What is the InChIKey of [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate?
The InChIKey is ZCHMDLURINPWSK-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H28FN3O9S3/c1-15(28)35-19-7-6-16(13-17(19)24)20-8-9-22(37-20)39(32,33)27-11-10-26(38(2,30)31)14-18(27)23(29)25-36-21-5-3-4-12-34-21/h6-9,13,18,21H,3-5,10-12,14H2,1-2H3,(H,25,29)/t18-,21?/m1/s1.
What are the key properties of [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate?
[2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate has a molecular weight of 605.69 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate is sourced from PubChem (CID 54539736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).