N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide

C17H26N4O4S2 — CID 143249464

IUPACN-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide
SMILESCS(C)(C)C#CC(CS(=O)(=O)N1CCN(c2ccccn2)CC1)N(O)C=O
InChIInChI=1S/C17H26N4O4S2/c1-26(2,3)13-7-16(21(23)15-22)14-27(24,25)20-11-9-19(10-12-20)17-6-4-5-8-18-17/h4-6,8,15-16,23H,9-12,14H2,1-3H3
InChIKeyYQTGMIFSTRDPRF-UHFFFAOYSA-N
MW414.55 g/mol
LogP0.40
Rot. Bonds6

About N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide

N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide (PubChem CID 143249464) has the molecular formula C17H26N4O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide
PubChem CID143249464
Molecular FormulaC17H26N4O4S2
Molecular Weight414.55 g/mol
Exact Mass414.14
IUPAC NameN-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide
SMILESCS(C)(C)C#CC(CS(=O)(=O)N1CCN(c2ccccn2)CC1)N(O)C=O
InChIInChI=1S/C17H26N4O4S2/c1-26(2,3)13-7-16(21(23)15-22)14-27(24,25)20-11-9-19(10-12-20)17-6-4-5-8-18-17/h4-6,8,15-16,23H,9-12,14H2,1-3H3
InChIKeyYQTGMIFSTRDPRF-UHFFFAOYSA-N
XLogP0.40
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpentan-2-yl]hydroxylamine
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N-[4-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbut-3-yn-2-yl]hydroxylamine
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4-pyridin-2-ylpiperazine-1-sulfonic acid
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N-[(2S)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]sulfonyl-4-pyrimidin-2-ylbutan-2-yl]-N-hydroxyformamide
CID 10204522
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1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 47147001
N-[1-[4-(4-fluorophenyl)piperidin-1-yl]sulfonylnon-3-yn-2-yl]-N-hydroxyformamide
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1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111162119
2-(4-tert-butylphenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]propanamide
CID 46456242
N-[1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonyloctan-2-yl]-N-hydroxyformamide
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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide?
The IUPAC name of N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide (CID 143249464) is N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide.
What is the SMILES notation for N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide?
The canonical SMILES for N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide is CS(C)(C)C#CC(CS(=O)(=O)N1CCN(c2ccccn2)CC1)N(O)C=O.
What is the InChIKey of N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide?
The InChIKey is YQTGMIFSTRDPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S2/c1-26(2,3)13-7-16(21(23)15-22)14-27(24,25)20-11-9-19(10-12-20)17-6-4-5-8-18-17/h4-6,8,15-16,23H,9-12,14H2,1-3H3.
What are the key properties of N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide?
N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide has a molecular weight of 414.55 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[1-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-4-(trimethyl-λ4-sulfanyl)but-3-yn-2-yl]formamide is sourced from PubChem (CID 143249464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).