2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide

C12H15NO2S — CID 106898671

IUPAC2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H15NO2S/c1-4-11(5-2)13-16(14,15)12-9-7-6-8-10(12)3/h1,6-9,11,13H,5H2,2-3H3
InChIKeyIQSCDSXMEMQCTG-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.69
Rot. Bonds4

About 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide

2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide (PubChem CID 106898671) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
PubChem CID106898671
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H15NO2S/c1-4-11(5-2)13-16(14,15)12-9-7-6-8-10(12)3/h1,6-9,11,13H,5H2,2-3H3
InChIKeyIQSCDSXMEMQCTG-UHFFFAOYSA-N
XLogP1.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide
CID 114160694
2-(pent-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide
CID 106231135
2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide
CID 127266243
5-amino-2-ethoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106231931
5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid
CID 114160472
2,4-dichloro-3-nitro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106228919
3-amino-2,5,6-trimethyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223613
2-methyl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzenesulfonamide
CID 125486356
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 82949892
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
2-cyano-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 86043309

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide (CID 106898671) is 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide is C#CC(CC)NS(=O)(=O)c1ccccc1C.
What is the InChIKey of 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide?
The InChIKey is IQSCDSXMEMQCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-11(5-2)13-16(14,15)12-9-7-6-8-10(12)3/h1,6-9,11,13H,5H2,2-3H3.
What are the key properties of 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide?
2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide has a molecular weight of 237.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 106898671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).