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

C24H31N3O9S3 — CID 22901471

IUPAC[4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1
InChIInChI=1S/C24H31N3O9S3/c1-17(28)35-16-18-6-8-19(9-7-18)21-10-11-23(37-21)39(32,33)27-13-12-26(38(2,30)31)15-20(27)24(29)25-36-22-5-3-4-14-34-22/h6-11,20,22H,3-5,12-16H2,1-2H3,(H,25,29)/t20-,22?/m1/s1
InChIKeyONWKRWBGOXGPEL-PSDZMVHGSA-N
MW601.73 g/mol
LogP1.69
Rot. Bonds9

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

[4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate (PubChem CID 22901471) has the molecular formula C24H31N3O9S3 and a molecular weight of 601.73 g/mol. Its IUPAC name is [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate
PubChem CID22901471
Molecular FormulaC24H31N3O9S3
Molecular Weight601.73 g/mol
Exact Mass601.12
IUPAC Name[4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1
InChIInChI=1S/C24H31N3O9S3/c1-17(28)35-16-18-6-8-19(9-7-18)21-10-11-23(37-21)39(32,33)27-13-12-26(38(2,30)31)15-20(27)24(29)25-36-22-5-3-4-14-34-22/h6-11,20,22H,3-5,12-16H2,1-2H3,(H,25,29)/t20-,22?/m1/s1
InChIKeyONWKRWBGOXGPEL-PSDZMVHGSA-N
XLogP1.69
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
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'}

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Related Compounds

(2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 22901470
(2R)-1-[5-(3-fluorophenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 53752322
(2R)-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
CID 53756589
methyl 2-[[(3R)-4-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-3-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonyl-methylamino]acetate
CID 53776232
(2R)-4-(ethylsulfamoyl)-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
CID 53806611
(2R)-4-(dimethylsulfamoyl)-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
CID 53889735
(2R)-4-[methyl(propyl)sulfamoyl]-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
CID 53980219
(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide
CID 54028546
(2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 54055539
(2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
CID 54379165
[2-fluoro-4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl] acetate
CID 54539736
(2R)-4-methylsulfonyl-N-(oxan-2-yloxy)-1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylpiperazine-2-carboxamide
CID 54565536

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate?
The IUPAC name of [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate (CID 22901471) is [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate?
The canonical SMILES for [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1.
What is the InChIKey of [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate?
The InChIKey is ONWKRWBGOXGPEL-PSDZMVHGSA-N. The full InChI is InChI=1S/C24H31N3O9S3/c1-17(28)35-16-18-6-8-19(9-7-18)21-10-11-23(37-21)39(32,33)27-13-12-26(38(2,30)31)15-20(27)24(29)25-36-22-5-3-4-14-34-22/h6-11,20,22H,3-5,12-16H2,1-2H3,(H,25,29)/t20-,22?/m1/s1.
What are the key properties of [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate?
[4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate has a molecular weight of 601.73 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(2R)-4-methylsulfonyl-2-(oxan-2-yloxycarbamoyl)piperazin-1-yl]sulfonylthiophen-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 22901471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).