2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide

C20H26N2O5S2 — CID 139930615

IUPAC2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2CNC(C(=O)NO)C3(CCCCC3)S2)cc1
InChIInChI=1S/C20H26N2O5S2/c1-2-3-13-27-15-7-9-16(10-8-15)29(25,26)17-14-21-18(19(23)22-24)20(28-17)11-5-4-6-12-20/h7-10,17-18,21,24H,4-6,11-14H2,1H3,(H,22,23)
InChIKeyDGQHNIDYHUVDFI-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.10
Rot. Bonds5

About 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide

2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide (PubChem CID 139930615) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide
PubChem CID139930615
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide
SMILESCC#CCOc1ccc(S(=O)(=O)C2CNC(C(=O)NO)C3(CCCCC3)S2)cc1
InChIInChI=1S/C20H26N2O5S2/c1-2-3-13-27-15-7-9-16(10-8-15)29(25,26)17-14-21-18(19(23)22-24)20(28-17)11-5-4-6-12-20/h7-10,17-18,21,24H,4-6,11-14H2,1H3,(H,22,23)
InChIKeyDGQHNIDYHUVDFI-UHFFFAOYSA-N
XLogP2.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1,4-thiazepane-3-carboxamide
CID 139930585
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 23513886
(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
CID 58612346
cyclohexyl N-(4-but-2-ynoxyphenyl)sulfonylcarbamate
CID 57164735
(3aS,4R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58612330
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
cis-(1S,2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 70215750
(3aS,6R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 58612347
3-(4-but-2-ynoxyphenyl)sulfonylcyclopentane-1-thiol
CID 25138255
[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
CID 86587114
methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748764

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide (CID 139930615) is 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide is CC#CCOc1ccc(S(=O)(=O)C2CNC(C(=O)NO)C3(CCCCC3)S2)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide?
The InChIKey is DGQHNIDYHUVDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-2-3-13-27-15-7-9-16(10-8-15)29(25,26)17-14-21-18(19(23)22-24)20(28-17)11-5-4-6-12-20/h7-10,17-18,21,24H,4-6,11-14H2,1H3,(H,22,23).
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide?
2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-thia-4-azaspiro[5.5]undecane-5-carboxamide is sourced from PubChem (CID 139930615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).