N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide

C12H16N2O4S2 — CID 63243098

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1cccc(C#CCN)c1
InChIInChI=1S/C12H16N2O4S2/c1-19(15,16)8-9-20(17,18)14-12-6-2-4-11(10-12)5-3-7-13/h2,4,6,10,14H,7-9,13H2,1H3
InChIKeyOAHJYHQLDVGXSY-UHFFFAOYSA-N
MW316.40 g/mol
LogP-0.22
Rot. Bonds5

About N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide

N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide (PubChem CID 63243098) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
PubChem CID63243098
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1cccc(C#CCN)c1
InChIInChI=1S/C12H16N2O4S2/c1-19(15,16)8-9-20(17,18)14-12-6-2-4-11(10-12)5-3-7-13/h2,4,6,10,14H,7-9,13H2,1H3
InChIKeyOAHJYHQLDVGXSY-UHFFFAOYSA-N
XLogP-0.22
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
CID 42961325
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 63288341
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051
N-[3-(3-aminoprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 60813110
N-[3-(3-aminoprop-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361542
3-(2-methylsulfonylethylsulfonylamino)benzenesulfonamide
CID 63243241
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide
CID 60814956
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide (CID 63243098) is N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)Nc1cccc(C#CCN)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is OAHJYHQLDVGXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-19(15,16)8-9-20(17,18)14-12-6-2-4-11(10-12)5-3-7-13/h2,4,6,10,14H,7-9,13H2,1H3.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 316.40 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 63243098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).