2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide

C16H24N2O2S — CID 60844109

IUPAC2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C)cc1C#CCN
InChIInChI=1S/C16H24N2O2S/c1-4-11-18(12-5-2)21(19,20)16-9-8-14(3)13-15(16)7-6-10-17/h8-9,13H,4-5,10-12,17H2,1-3H3
InChIKeySZDBGTKJJHAGAE-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.12
Rot. Bonds6

About 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide

2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide (PubChem CID 60844109) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide
PubChem CID60844109
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C)cc1C#CCN
InChIInChI=1S/C16H24N2O2S/c1-4-11-18(12-5-2)21(19,20)16-9-8-14(3)13-15(16)7-6-10-17/h8-9,13H,4-5,10-12,17H2,1-3H3
InChIKeySZDBGTKJJHAGAE-UHFFFAOYSA-N
XLogP2.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.12
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-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 60846237
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide
CID 60845550
2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 60844468
2-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N,4-dimethylbenzenesulfonamide
CID 62856269
2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
CID 60845321
2-[ethyl-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]acetamide
CID 103103895
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60822605
2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60844140
2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61447521
N-(2-bromoethyl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 80672779
2-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54880356

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide (CID 60844109) is 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide?
The InChIKey is SZDBGTKJJHAGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-11-18(12-5-2)21(19,20)16-9-8-14(3)13-15(16)7-6-10-17/h8-9,13H,4-5,10-12,17H2,1-3H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-methyl-N,N-dipropylbenzenesulfonamide has a molecular weight of 308.45 g/mol, XLogP of 2.12, 6 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)-4-methyl-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 60844109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).