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

C15H22N2O2S — CID 62691664

IUPAC4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1ccc(C#CCN)c(C)c1
InChIInChI=1S/C15H22N2O2S/c1-4-12(2)11-17-20(18,19)15-8-7-14(6-5-9-16)13(3)10-15/h7-8,10,12,17H,4,9,11,16H2,1-3H3
InChIKeyPUCZGHDOUYFEIQ-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.63
Rot. Bonds5

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

4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide (PubChem CID 62691664) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide
PubChem CID62691664
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide
SMILESCCC(C)CNS(=O)(=O)c1ccc(C#CCN)c(C)c1
InChIInChI=1S/C15H22N2O2S/c1-4-12(2)11-17-20(18,19)15-8-7-14(6-5-9-16)13(3)10-15/h7-8,10,12,17H,4,9,11,16H2,1-3H3
InChIKeyPUCZGHDOUYFEIQ-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107651261
4-(3-aminoprop-1-ynyl)-3-methyl-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903611
N-(2-ethylbutyl)-3,4-dimethylbenzenesulfonamide
CID 84512808
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
3-amino-4-fluoro-5-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 115421550
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
CID 107652419
2-[4-(2-methylbutylsulfamoyl)phenyl]ethanethioamide
CID 79196538
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845622
N-(4-bromo-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 114295021
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 112737375

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide (CID 62691664) is 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide is CCC(C)CNS(=O)(=O)c1ccc(C#CCN)c(C)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide?
The InChIKey is PUCZGHDOUYFEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-12(2)11-17-20(18,19)15-8-7-14(6-5-9-16)13(3)10-15/h7-8,10,12,17H,4,9,11,16H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide has a molecular weight of 294.42 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-methyl-N-(2-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 62691664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).