N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide

C14H15NO4S — CID 60815579

IUPACN-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(C#CCO)cc1
InChIInChI=1S/C14H15NO4S/c16-8-1-2-11-3-5-12(6-4-11)14(17)15-13-7-9-20(18,19)10-13/h3-6,13,16H,7-10H2,(H,15,17)
InChIKeyPYULJAQXSXSCJC-UHFFFAOYSA-N
MW293.34 g/mol
LogP-0.05
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide

N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 60815579) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID60815579
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(C#CCO)cc1
InChIInChI=1S/C14H15NO4S/c16-8-1-2-11-3-5-12(6-4-11)14(17)15-13-7-9-20(18,19)10-13/h3-6,13,16H,7-10H2,(H,15,17)
InChIKeyPYULJAQXSXSCJC-UHFFFAOYSA-N
XLogP-0.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-4-methylbenzamide
CID 43176544
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide (CID 60815579) is N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(C#CCO)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is PYULJAQXSXSCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-8-1-2-11-3-5-12(6-4-11)14(17)15-13-7-9-20(18,19)10-13/h3-6,13,16H,7-10H2,(H,15,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 293.34 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 60815579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).