2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide

C12H16N2O2S — CID 114417934

IUPAC2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide
SMILESC#CC(C)Nc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H16N2O2S/c1-5-10(2)13-11-8-6-7-9-12(11)17(15,16)14(3)4/h1,6-10,13H,2-4H3
InChIKeyWOMLKZYZQMRDAD-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.37
Rot. Bonds4

About 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide

2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide (PubChem CID 114417934) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide
PubChem CID114417934
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide
SMILESC#CC(C)Nc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C12H16N2O2S/c1-5-10(2)13-11-8-6-7-9-12(11)17(15,16)14(3)4/h1,6-10,13H,2-4H3
InChIKeyWOMLKZYZQMRDAD-UHFFFAOYSA-N
XLogP1.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(hexan-3-ylamino)-N,N-dimethylbenzenesulfonamide
CID 62119140
2-[2-(dimethylsulfamoyl)anilino]-N-ethylpropanamide
CID 61479924
2-(3-aminobutylamino)-N,N-dimethylbenzenesulfonamide
CID 63251442
2-(1-imidazol-1-ylpropan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 61482270
2-(cyclopentylamino)-N,N-dimethylbenzenesulfonamide
CID 43383449
N,N-dimethyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenesulfonamide
CID 79562680
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 107849381
2-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethylbenzenesulfonamide
CID 63759663
2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline
CID 106231311
2-(1-hydroxyethyl)-N,N-dimethylbenzenesulfonamide
CID 14006033
2-[2-(aminomethyl)anilino]-N,N-dimethylbenzenesulfonamide
CID 63759564
2-[2-(diethylamino)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 43454463

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide (CID 114417934) is 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide is C#CC(C)Nc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide?
The InChIKey is WOMLKZYZQMRDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-5-10(2)13-11-8-6-7-9-12(11)17(15,16)14(3)4/h1,6-10,13H,2-4H3.
What are the key properties of 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide?
2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 114417934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).