1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide

C18H22N2O6S — CID 15503645

IUPAC1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C18H22N2O6S/c1-3-4-13-26-15-5-7-16(8-6-15)27(24,25)18(17(22)19-23)9-11-20(12-10-18)14(2)21/h5-8,23H,9-13H2,1-2H3,(H,19,22)
InChIKeyUZCHBPQXZPPPNZ-UHFFFAOYSA-N
MW394.45 g/mol
LogP0.75
Rot. Bonds5

About 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide

1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide (PubChem CID 15503645) has the molecular formula C18H22N2O6S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
PubChem CID15503645
Molecular FormulaC18H22N2O6S
Molecular Weight394.45 g/mol
Exact Mass394.12
IUPAC Name1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C18H22N2O6S/c1-3-4-13-26-15-5-7-16(8-6-15)27(24,25)18(17(22)19-23)9-11-20(12-10-18)14(2)21/h5-8,23H,9-13H2,1-2H3,(H,19,22)
InChIKeyUZCHBPQXZPPPNZ-UHFFFAOYSA-N
XLogP0.75
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide (CID 15503645) is 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide is CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide?
The InChIKey is UZCHBPQXZPPPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S/c1-3-4-13-26-15-5-7-16(8-6-15)27(24,25)18(17(22)19-23)9-11-20(12-10-18)14(2)21/h5-8,23H,9-13H2,1-2H3,(H,19,22).
What are the key properties of 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide?
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 15503645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).