(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide

C23H30FN3O7S3 — CID 54028546

IUPAC(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C23H30FN3O7S3/c1-2-15-36(29,30)26-12-13-27(19(16-26)23(28)25-34-21-5-3-4-14-33-21)37(31,32)22-11-10-20(35-22)17-6-8-18(24)9-7-17/h6-11,19,21H,2-5,12-16H2,1H3,(H,25,28)/t19-,21?/m1/s1
InChIKeyLDYAPFFEEVFRKU-YMBRHYMPSA-N
MW575.71 g/mol
LogP2.54
Rot. Bonds9

About (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide

(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide (PubChem CID 54028546) has the molecular formula C23H30FN3O7S3 and a molecular weight of 575.71 g/mol. Its IUPAC name is (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide
PubChem CID54028546
Molecular FormulaC23H30FN3O7S3
Molecular Weight575.71 g/mol
Exact Mass575.12
IUPAC Name(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C23H30FN3O7S3/c1-2-15-36(29,30)26-12-13-27(19(16-26)23(28)25-34-21-5-3-4-14-33-21)37(31,32)22-11-10-20(35-22)17-6-8-18(24)9-7-17/h6-11,19,21H,2-5,12-16H2,1H3,(H,25,28)/t19-,21?/m1/s1
InChIKeyLDYAPFFEEVFRKU-YMBRHYMPSA-N
XLogP2.54
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 52.54
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)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide (CID 54028546) is (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide is CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1.
What is the InChIKey of (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide?
The InChIKey is LDYAPFFEEVFRKU-YMBRHYMPSA-N. The full InChI is InChI=1S/C23H30FN3O7S3/c1-2-15-36(29,30)26-12-13-27(19(16-26)23(28)25-34-21-5-3-4-14-33-21)37(31,32)22-11-10-20(35-22)17-6-8-18(24)9-7-17/h6-11,19,21H,2-5,12-16H2,1H3,(H,25,28)/t19-,21?/m1/s1.
What are the key properties of (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide?
(2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)-4-propylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 54028546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).