3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide

C13H14N4O4S — CID 166430503

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide
SMILESC#CCCC1(CCC(=O)NS(=O)(=O)c2ccc(=O)[nH]c2)N=N1
InChIInChI=1S/C13H14N4O4S/c1-2-3-7-13(16-17-13)8-6-12(19)15-22(20,21)10-4-5-11(18)14-9-10/h1,4-5,9H,3,6-8H2,(H,14,18)(H,15,19)
InChIKeyUKICRJBRCPXHEF-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.54
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide (PubChem CID 166430503) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide
PubChem CID166430503
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide
SMILESC#CCCC1(CCC(=O)NS(=O)(=O)c2ccc(=O)[nH]c2)N=N1
InChIInChI=1S/C13H14N4O4S/c1-2-3-7-13(16-17-13)8-6-12(19)15-22(20,21)10-4-5-11(18)14-9-10/h1,4-5,9H,3,6-8H2,(H,14,18)(H,15,19)
InChIKeyUKICRJBRCPXHEF-UHFFFAOYSA-N
XLogP0.54
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
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CID 170526590
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
N-(3-methylbutan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629183
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
CID 167985492
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
N-(3-methylpentan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 54955517

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide (CID 166430503) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide is C#CCCC1(CCC(=O)NS(=O)(=O)c2ccc(=O)[nH]c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide?
The InChIKey is UKICRJBRCPXHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-2-3-7-13(16-17-13)8-6-12(19)15-22(20,21)10-4-5-11(18)14-9-10/h1,4-5,9H,3,6-8H2,(H,14,18)(H,15,19).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide has a molecular weight of 322.35 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(6-oxo-1H-pyridin-3-yl)sulfonyl]propanamide is sourced from PubChem (CID 166430503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).