N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide

C15H22N2O2S — CID 82766363

IUPACN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide
SMILESCc1ccc(C#CCN)c(NS(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C15H22N2O2S/c1-12(2)8-10-20(18,19)17-15-11-13(3)6-7-14(15)5-4-9-16/h6-7,11-12,17H,8-10,16H2,1-3H3
InChIKeyNEBHMWDERZUTFC-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.09
Rot. Bonds5

About N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide (PubChem CID 82766363) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide
PubChem CID82766363
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide
SMILESCc1ccc(C#CCN)c(NS(=O)(=O)CCC(C)C)c1
InChIInChI=1S/C15H22N2O2S/c1-12(2)8-10-20(18,19)17-15-11-13(3)6-7-14(15)5-4-9-16/h6-7,11-12,17H,8-10,16H2,1-3H3
InChIKeyNEBHMWDERZUTFC-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
CID 114812232
2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816500
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylbutane-1-sulfonamide
CID 63856620
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63856972
2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 81112737
1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 81280281
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutane-1-sulfonamide
CID 63856077
1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide
CID 82767208
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 81280127
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide
CID 81112615
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylpentanamide
CID 82766423

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide (CID 82766363) is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide is Cc1ccc(C#CCN)c(NS(=O)(=O)CCC(C)C)c1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide?
The InChIKey is NEBHMWDERZUTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-12(2)8-10-20(18,19)17-15-11-13(3)6-7-14(15)5-4-9-16/h6-7,11-12,17H,8-10,16H2,1-3H3.
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide?
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide has a molecular weight of 294.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 82766363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).