N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide

C13H18N2O3S — CID 63288341

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)Nc1cccc(C#CCN)c1
InChIInChI=1S/C13H18N2O3S/c1-18-9-4-10-19(16,17)15-13-7-2-5-12(11-13)6-3-8-14/h2,5,7,11,15H,4,8-10,14H2,1H3
InChIKeyUYIAIUCCSNIAAT-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.77
Rot. Bonds6

About N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide

N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide (PubChem CID 63288341) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
PubChem CID63288341
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)Nc1cccc(C#CCN)c1
InChIInChI=1S/C13H18N2O3S/c1-18-9-4-10-19(16,17)15-13-7-2-5-12(11-13)6-3-8-14/h2,5,7,11,15H,4,8-10,14H2,1H3
InChIKeyUYIAIUCCSNIAAT-UHFFFAOYSA-N
XLogP0.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
CID 63243098
N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
CID 42961325
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
CID 81280680
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
N-(3-amino-4-methoxyphenyl)-3-methoxypropane-1-sulfonamide
CID 63288254
N-[3-(3-aminoprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 60813110
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
N-[3-(3-aminoprop-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361542
3-methoxy-N-[3-(1H-pyrazol-5-yl)phenyl]propane-1-sulfonamide
CID 63287844

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide (CID 63288341) is N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)Nc1cccc(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is UYIAIUCCSNIAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-18-9-4-10-19(16,17)15-13-7-2-5-12(11-13)6-3-8-14/h2,5,7,11,15H,4,8-10,14H2,1H3.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 282.37 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 63288341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).