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

C13H18N2O2S — CID 82766679

IUPACN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(C)ccc1C#CCN
InChIInChI=1S/C13H18N2O2S/c1-3-9-18(16,17)15-13-10-11(2)6-7-12(13)5-4-8-14/h6-7,10,15H,3,8-9,14H2,1-2H3
InChIKeyGQUPZRVVUHJYKW-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.46
Rot. Bonds4

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

N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide (PubChem CID 82766679) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
PubChem CID82766679
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(C)ccc1C#CCN
InChIInChI=1S/C13H18N2O2S/c1-3-9-18(16,17)15-13-10-11(2)6-7-12(13)5-4-8-14/h6-7,10,15H,3,8-9,14H2,1-2H3
InChIKeyGQUPZRVVUHJYKW-UHFFFAOYSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.46
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]-3-methylbutane-1-sulfonamide
CID 82766363
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
CID 114812232
N-(2-fluoro-5-methylphenyl)propane-1-sulfonamide
CID 60641408
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]octanamide
CID 82750402
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]heptanamide
CID 114753360
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
CID 63334556
2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
CID 114812221
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
CID 60814770
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61457466
1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide
CID 82767208
2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816500
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide (CID 82766679) is N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(C)ccc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide?
The InChIKey is GQUPZRVVUHJYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-9-18(16,17)15-13-10-11(2)6-7-12(13)5-4-8-14/h6-7,10,15H,3,8-9,14H2,1-2H3.
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide?
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide has a molecular weight of 266.37 g/mol, XLogP of 1.46, 4 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]propane-1-sulfonamide is sourced from PubChem (CID 82766679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).