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

C14H19ClN2O3S — CID 81280127

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C14H19ClN2O3S/c1-11(2)20-8-9-21(18,19)17-14-6-5-13(15)10-12(14)4-3-7-16/h5-6,10-11,17H,7-9,16H2,1-2H3
InChIKeyLMYAMMOKHDLOOD-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.82
Rot. Bonds6

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

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide (PubChem CID 81280127) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
PubChem CID81280127
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN
InChIInChI=1S/C14H19ClN2O3S/c1-11(2)20-8-9-21(18,19)17-14-6-5-13(15)10-12(14)4-3-7-16/h5-6,10-11,17H,7-9,16H2,1-2H3
InChIKeyLMYAMMOKHDLOOD-UHFFFAOYSA-N
XLogP1.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylsulfonylethanesulfonamide
CID 81280121
N-(4-amino-2-chlorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79593923
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
CID 81281029
N-(2-chloro-4-iodophenyl)-2-propan-2-yloxyethanesulfonamide
CID 103729090
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-(aminomethyl)-4-fluorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 82013391
N-(2-amino-4-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 107697822
1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 81280281
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyridine-3-sulfonamide
CID 81279894

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide (CID 81280127) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide?
The InChIKey is LMYAMMOKHDLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-11(2)20-8-9-21(18,19)17-14-6-5-13(15)10-12(14)4-3-7-16/h5-6,10-11,17H,7-9,16H2,1-2H3.
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide has a molecular weight of 330.84 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 81280127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).