N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide

C12H14N2O3S — CID 114418677

IUPACN-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide
SMILESC#CC(C)NC(=O)c1ccc(S(N)(=O)=O)cc1C
InChIInChI=1S/C12H14N2O3S/c1-4-9(3)14-12(15)11-6-5-10(7-8(11)2)18(13,16)17/h1,5-7,9H,2-3H3,(H,14,15)(H2,13,16,17)
InChIKeyMBLMVHWSROPOEP-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.39
Rot. Bonds3

About N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide

N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide (PubChem CID 114418677) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide
PubChem CID114418677
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide
SMILESC#CC(C)NC(=O)c1ccc(S(N)(=O)=O)cc1C
InChIInChI=1S/C12H14N2O3S/c1-4-9(3)14-12(15)11-6-5-10(7-8(11)2)18(13,16)17/h1,5-7,9H,2-3H3,(H,14,15)(H2,13,16,17)
InChIKeyMBLMVHWSROPOEP-UHFFFAOYSA-N
XLogP0.39
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-3-sulfamoylbenzamide
CID 114390083
N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
CID 103528408
2-methyl-N-(3-methylbutan-2-yl)-5-sulfamoylbenzamide
CID 46651162
2-methyl-N-(5-methylhexyl)-4-sulfamoylbenzamide
CID 115326819
N-(3-ethylpentan-3-yl)-2-methyl-4-sulfamoylbenzamide
CID 65042610
2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
CID 103579485
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-5-sulfamoylbenzamide
CID 26012630
N-but-3-yn-2-yl-2,3-dimethylbenzamide
CID 114389941
2-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 46522108
2-methyl-4-sulfamoyl-N-(3,3,3-trifluoropropyl)benzamide
CID 63228100
2-methyl-N-[(1R)-1-(4-phenylphenyl)ethyl]-5-sulfamoylbenzamide
CID 27782394
2-amino-N-but-3-yn-2-yl-5-hydroxybenzamide
CID 102739361

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide?
The IUPAC name of N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide (CID 114418677) is N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide.
What is the SMILES notation for N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide?
The canonical SMILES for N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide is C#CC(C)NC(=O)c1ccc(S(N)(=O)=O)cc1C.
What is the InChIKey of N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide?
The InChIKey is MBLMVHWSROPOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-4-9(3)14-12(15)11-6-5-10(7-8(11)2)18(13,16)17/h1,5-7,9H,2-3H3,(H,14,15)(H2,13,16,17).
What are the key properties of N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide?
N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide has a molecular weight of 266.32 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2-methyl-4-sulfamoylbenzamide is sourced from PubChem (CID 114418677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).