4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

C21H27N3O6S — CID 23513886

IUPAC4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C21H27N3O6S/c1-2-3-16-30-17-6-8-18(9-7-17)31(28,29)21(19(25)22-27)10-14-24(15-11-21)20(26)23-12-4-5-13-23/h6-9,27H,4-5,10-16H2,1H3,(H,22,25)
InChIKeyRSCINQLGTCOLIH-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.42
Rot. Bonds5

About 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide

4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide (PubChem CID 23513886) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
PubChem CID23513886
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C21H27N3O6S/c1-2-3-16-30-17-6-8-18(9-7-17)31(28,29)21(19(25)22-27)10-14-24(15-11-21)20(26)23-12-4-5-13-23/h6-9,27H,4-5,10-16H2,1H3,(H,22,25)
InChIKeyRSCINQLGTCOLIH-UHFFFAOYSA-N
XLogP1.42
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The IUPAC name of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide (CID 23513886) is 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide is CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The InChIKey is RSCINQLGTCOLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-2-3-16-30-17-6-8-18(9-7-17)31(28,29)21(19(25)22-27)10-14-24(15-11-21)20(26)23-12-4-5-13-23/h6-9,27H,4-5,10-16H2,1H3,(H,22,25).
What are the key properties of 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide?
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 23513886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).