2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide

C15H22N2O2S — CID 60845321

IUPAC2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(C)cc1C#CCN
InChIInChI=1S/C15H22N2O2S/c1-4-14(5-2)17-20(18,19)15-9-8-12(3)11-13(15)7-6-10-16/h8-9,11,14,17H,4-5,10,16H2,1-3H3
InChIKeyZZHICUWXWBGCBZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.77
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide

2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide (PubChem CID 60845321) 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-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
PubChem CID60845321
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(C)cc1C#CCN
InChIInChI=1S/C15H22N2O2S/c1-4-14(5-2)17-20(18,19)15-9-8-12(3)11-13(15)7-6-10-16/h8-9,11,14,17H,4-5,10,16H2,1-3H3
InChIKeyZZHICUWXWBGCBZ-UHFFFAOYSA-N
XLogP1.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.77
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-(3-methylbutan-2-yl)benzenesulfonamide
CID 60844140
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide
CID 60845550
2-(3-aminoprop-1-ynyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60845884
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
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
2-(3-aminoprop-1-ynyl)-4-methyl-N-pyrazin-2-ylbenzenesulfonamide
CID 60843814
2-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 60846237
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
CID 60845886
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682
2-methoxy-5-methyl-N-pentan-3-ylbenzenesulfonamide
CID 8777904

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide (CID 60845321) is 2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1ccc(C)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is ZZHICUWXWBGCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-14(5-2)17-20(18,19)15-9-8-12(3)11-13(15)7-6-10-16/h8-9,11,14,17H,4-5,10,16H2,1-3H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-methyl-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 294.42 g/mol, XLogP of 1.77, 5 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-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 60845321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).