6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide

C22H28BrNO7S — CID 88997837

IUPAC6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NC(C)C)oc(COC(C)S(=O)(=O)c2ccc(Br)cc2)cc1=O
InChIInChI=1S/C22H28BrNO7S/c1-5-6-11-29-20-19(25)12-17(31-21(20)22(26)24-14(2)3)13-30-15(4)32(27,28)18-9-7-16(23)8-10-18/h7-10,12,14-15H,5-6,11,13H2,1-4H3,(H,24,26)
InChIKeyFMMZITSKCCNQTR-UHFFFAOYSA-N
MW530.44 g/mol
LogP4.06
Rot. Bonds11

About 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide

6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide (PubChem CID 88997837) has the molecular formula C22H28BrNO7S and a molecular weight of 530.44 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide
PubChem CID88997837
Molecular FormulaC22H28BrNO7S
Molecular Weight530.44 g/mol
Exact Mass529.08
IUPAC Name6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NC(C)C)oc(COC(C)S(=O)(=O)c2ccc(Br)cc2)cc1=O
InChIInChI=1S/C22H28BrNO7S/c1-5-6-11-29-20-19(25)12-17(31-21(20)22(26)24-14(2)3)13-30-15(4)32(27,28)18-9-7-16(23)8-10-18/h7-10,12,14-15H,5-6,11,13H2,1-4H3,(H,24,26)
InChIKeyFMMZITSKCCNQTR-UHFFFAOYSA-N
XLogP4.06
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide?
The IUPAC name of 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide (CID 88997837) is 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide.
What is the SMILES notation for 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide?
The canonical SMILES for 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide is CCCCOc1c(C(=O)NC(C)C)oc(COC(C)S(=O)(=O)c2ccc(Br)cc2)cc1=O.
What is the InChIKey of 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide?
The InChIKey is FMMZITSKCCNQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO7S/c1-5-6-11-29-20-19(25)12-17(31-21(20)22(26)24-14(2)3)13-30-15(4)32(27,28)18-9-7-16(23)8-10-18/h7-10,12,14-15H,5-6,11,13H2,1-4H3,(H,24,26).
What are the key properties of 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide?
6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide has a molecular weight of 530.44 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)sulfonylethoxymethyl]-3-butoxy-4-oxo-N-propan-2-ylpyran-2-carboxamide is sourced from PubChem (CID 88997837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).