2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide

C16H24N2O2S — CID 60844468

IUPAC2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CN(C)S(=O)(=O)c1ccc(C)cc1C#CCN
InChIInChI=1S/C16H24N2O2S/c1-5-13(2)12-18(4)21(19,20)16-9-8-14(3)11-15(16)7-6-10-17/h8-9,11,13H,5,10,12,17H2,1-4H3
InChIKeyGXFWUDOZMBLUDS-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.97
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 60844468) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
PubChem CID60844468
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CN(C)S(=O)(=O)c1ccc(C)cc1C#CCN
InChIInChI=1S/C16H24N2O2S/c1-5-13(2)12-18(4)21(19,20)16-9-8-14(3)11-15(16)7-6-10-17/h8-9,11,13H,5,10,12,17H2,1-4H3
InChIKeyGXFWUDOZMBLUDS-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide
CID 60845550
2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide
CID 60844109
2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide
CID 62856269
2-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 60846237
2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 60845321
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 60845472
2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60844140
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
N-(2-aminopropyl)-N,2,4-trimethylbenzenesulfonamide
CID 63766579
2,4-dibromo-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 54922280
2-amino-N-methyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide
CID 62143776

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide (CID 60844468) is 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CN(C)S(=O)(=O)c1ccc(C)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is GXFWUDOZMBLUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-13(2)12-18(4)21(19,20)16-9-8-14(3)11-15(16)7-6-10-17/h8-9,11,13H,5,10,12,17H2,1-4H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 1.97, 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,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 60844468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).