2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide

C16H24N2O2S — CID 60845550

IUPAC2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1ccc(C)cc1C#CCN
InChIInChI=1S/C16H24N2O2S/c1-5-14(4)18(6-2)21(19,20)16-10-9-13(3)12-15(16)8-7-11-17/h9-10,12,14H,5-6,11,17H2,1-4H3
InChIKeyVMDBFBWQWOTYDN-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.11
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide (PubChem CID 60845550) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide
PubChem CID60845550
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1ccc(C)cc1C#CCN
InChIInChI=1S/C16H24N2O2S/c1-5-14(4)18(6-2)21(19,20)16-10-9-13(3)12-15(16)8-7-11-17/h9-10,12,14H,5-6,11,17H2,1-4H3
InChIKeyVMDBFBWQWOTYDN-UHFFFAOYSA-N
XLogP2.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 16248815
N-cyclopropyl-2,4,6-trimethylbenzenesulfonamide
CID 891756
p-Toluenesulfonamide, N-(3-diethylaminopropyl)-
CID 208541
N,N-Diethyl-2,4,6-trimethylbenzenesulfonamide
CID 669055
2,4,6-trimethyl-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzenesulfonamide
CID 2998328
N-[3-(dimethylamino)propyl]-3-fluoro-2,4-dimethylbenzenesulfonamide
CID 2805090
N-butyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 2802941
1-(2,4-Dimethylphenyl)sulfonylpyrrolidine
CID 1249033
N,N-diethyl-2,4-dimethylbenzenesulfonamide
CID 10800161
N,N-di(but-2-yn-1-yl)-4-methylbenzenesulfonamide
CID 10826269
2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 6465914
N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 799298

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide (CID 60845550) is 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide is CCC(C)N(CC)S(=O)(=O)c1ccc(C)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide?
The InChIKey is VMDBFBWQWOTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-14(4)18(6-2)21(19,20)16-10-9-13(3)12-15(16)8-7-11-17/h9-10,12,14H,5-6,11,17H2,1-4H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 60845550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).