3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide

C11H14N2O2S — CID 114414720

IUPAC3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C11H14N2O2S/c1-4-9(3)13-16(14,15)10-6-5-8(2)11(12)7-10/h1,5-7,9,13H,12H2,2-3H3
InChIKeyFIYQYTBIQHGZGU-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.88
Rot. Bonds3

About 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide

3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide (PubChem CID 114414720) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide
PubChem CID114414720
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C11H14N2O2S/c1-4-9(3)13-16(14,15)10-6-5-8(2)11(12)7-10/h1,5-7,9,13H,12H2,2-3H3
InChIKeyFIYQYTBIQHGZGU-UHFFFAOYSA-N
XLogP0.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-but-3-yn-2-yl-4-fluoro-5-methylbenzenesulfonamide
CID 114414737
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 101246920
5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114414706
N-but-3-yn-2-yl-3,4-difluorobenzenesulfonamide
CID 114419126
3-amino-4-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 61471703
2-amino-N-but-3-yn-2-yl-4-chlorobenzenesulfonamide
CID 114414759
5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114626339
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
3-amino-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208367
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
N-but-3-yn-2-yl-2,3-dihydro-1H-indole-5-sulfonamide
CID 114418208

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide (CID 114414720) is 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide is C#CC(C)NS(=O)(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide?
The InChIKey is FIYQYTBIQHGZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-4-9(3)13-16(14,15)10-6-5-8(2)11(12)7-10/h1,5-7,9,13H,12H2,2-3H3.
What are the key properties of 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide?
3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide has a molecular weight of 238.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-but-3-yn-2-yl-4-methylbenzenesulfonamide is sourced from PubChem (CID 114414720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).