3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide

C15H22N2O2S — CID 61466672

IUPAC3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C15H22N2O2S/c1-4-12(2)13(3)17-20(18,19)15-9-5-7-14(11-15)8-6-10-16/h5,7,9,11-13,17H,4,10,16H2,1-3H3
InChIKeyUFYCAFCGKBWNOC-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.71
Rot. Bonds5

About 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide

3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide (PubChem CID 61466672) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
PubChem CID61466672
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C15H22N2O2S/c1-4-12(2)13(3)17-20(18,19)15-9-5-7-14(11-15)8-6-10-16/h5,7,9,11-13,17H,4,10,16H2,1-3H3
InChIKeyUFYCAFCGKBWNOC-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466225
2-[[3-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]-N-ethylpropanamide
CID 61479211
3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54950145
3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958246
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 60844800
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylcyclopentyl)benzenesulfonamide
CID 64921082
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 54926250
3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106217883
3-(3-butan-2-yloxyphenyl)prop-2-yn-1-amine
CID 60801175
3-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81062012

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide (CID 61466672) is 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide is CCC(C)C(C)NS(=O)(=O)c1cccc(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is UFYCAFCGKBWNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-12(2)13(3)17-20(18,19)15-9-5-7-14(11-15)8-6-10-16/h5,7,9,11-13,17H,4,10,16H2,1-3H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 294.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 61466672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).