5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide

C14H18N2O4S — CID 65311185

IUPAC5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide
SMILESCc1ccc(C#CCCO)cc1C(=O)NCCS(N)(=O)=O
InChIInChI=1S/C14H18N2O4S/c1-11-5-6-12(4-2-3-8-17)10-13(11)14(18)16-7-9-21(15,19)20/h5-6,10,17H,3,7-9H2,1H3,(H,16,18)(H2,15,19,20)
InChIKeyUFDABPOAFWJWGO-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.25
Rot. Bonds5

About 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide

5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide (PubChem CID 65311185) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide
PubChem CID65311185
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide
SMILESCc1ccc(C#CCCO)cc1C(=O)NCCS(N)(=O)=O
InChIInChI=1S/C14H18N2O4S/c1-11-5-6-12(4-2-3-8-17)10-13(11)14(18)16-7-9-21(15,19)20/h5-6,10,17H,3,7-9H2,1H3,(H,16,18)(H2,15,19,20)
InChIKeyUFDABPOAFWJWGO-UHFFFAOYSA-N
XLogP-0.25
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65311282
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide
CID 102700198
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
2-methyl-N-(3-sulfamoylpropyl)-5-sulfanylbenzamide
CID 107027336
5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 65311375
2,4,6-trimethyl-N-(2-sulfamoylethyl)benzamide
CID 61128957
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
N-(3-amino-3-oxopropyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60821595

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide (CID 65311185) is 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide is Cc1ccc(C#CCCO)cc1C(=O)NCCS(N)(=O)=O.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide?
The InChIKey is UFDABPOAFWJWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-11-5-6-12(4-2-3-8-17)10-13(11)14(18)16-7-9-21(15,19)20/h5-6,10,17H,3,7-9H2,1H3,(H,16,18)(H2,15,19,20).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide?
5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide has a molecular weight of 310.38 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide is sourced from PubChem (CID 65311185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).