N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide

C12H15ClN2O4S2 — CID 81280121

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C12H15ClN2O4S2/c1-20(16,17)7-8-21(18,19)15-12-5-4-11(13)9-10(12)3-2-6-14/h4-5,9,15H,6-8,14H2,1H3
InChIKeyFLLZMIVBRUYZAH-UHFFFAOYSA-N
MW350.85 g/mol
LogP0.44
Rot. Bonds5

About N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide (PubChem CID 81280121) has the molecular formula C12H15ClN2O4S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
PubChem CID81280121
Molecular FormulaC12H15ClN2O4S2
Molecular Weight350.85 g/mol
Exact Mass350.02
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C12H15ClN2O4S2/c1-20(16,17)7-8-21(18,19)15-12-5-4-11(13)9-10(12)3-2-6-14/h4-5,9,15H,6-8,14H2,1H3
InChIKeyFLLZMIVBRUYZAH-UHFFFAOYSA-N
XLogP0.44
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 50.44
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-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
CID 81280680
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 81280127
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide
CID 81281455
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyridine-3-sulfonamide
CID 81279894
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
CID 81271509
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
CID 81281029
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
CID 63243098
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide
CID 82842179
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843377
1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 81280281

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide (CID 81280121) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is FLLZMIVBRUYZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S2/c1-20(16,17)7-8-21(18,19)15-12-5-4-11(13)9-10(12)3-2-6-14/h4-5,9,15H,6-8,14H2,1H3.
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 350.85 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 81280121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).