2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide

C15H22N2O2S — CID 60844140

IUPAC2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(C)C)c(C#CCN)c1
InChIInChI=1S/C15H22N2O2S/c1-11(2)13(4)17-20(18,19)15-8-7-12(3)10-14(15)6-5-9-16/h7-8,10-11,13,17H,9,16H2,1-4H3
InChIKeyRUKUMNLIKBXORL-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.63
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 60844140) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID60844140
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)C(C)C)c(C#CCN)c1
InChIInChI=1S/C15H22N2O2S/c1-11(2)13(4)17-20(18,19)15-8-7-12(3)10-14(15)6-5-9-16/h7-8,10-11,13,17H,9,16H2,1-4H3
InChIKeyRUKUMNLIKBXORL-UHFFFAOYSA-N
XLogP1.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.63
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

2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 60845321
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60845884
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
CID 60845886
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide
CID 60845550
2-(3-aminoprop-1-ynyl)-4-methyl-N-pyrazin-2-ylbenzenesulfonamide
CID 60843814
2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 60844468
2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide
CID 60844109
N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 64598283
2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816500
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
CID 114812232
2-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 60846237

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 60844140) is 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)C(C)C)c(C#CCN)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is RUKUMNLIKBXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11(2)13(4)17-20(18,19)15-8-7-12(3)10-14(15)6-5-9-16/h7-8,10-11,13,17H,9,16H2,1-4H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 294.42 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 60844140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).