3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide

C12H16N2O3S — CID 114160385

IUPAC3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C12H16N2O3S/c1-4-9(5-2)14-18(15,16)10-6-7-12(17-3)11(13)8-10/h1,6-9,14H,5,13H2,2-3H3
InChIKeyVTKXOBLZXQRMJS-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.97
Rot. Bonds5

About 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide

3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide (PubChem CID 114160385) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
PubChem CID114160385
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide
SMILESC#CC(CC)NS(=O)(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C12H16N2O3S/c1-4-9(5-2)14-18(15,16)10-6-7-12(17-3)11(13)8-10/h1,6-9,14H,5,13H2,2-3H3
InChIKeyVTKXOBLZXQRMJS-UHFFFAOYSA-N
XLogP0.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29269773
3-amino-4-chloro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223680
3-amino-N-(1-cyclopropylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 63996216
3,4-difluoro-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898664
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
3-amino-4-methoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 30058768
3-amino-4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 43111821
5-amino-2-ethoxy-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106231931
methyl 2-[4-(pent-1-yn-3-ylsulfamoyl)phenyl]acetate
CID 106898614
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
4-amino-3-methoxy-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 81438617

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide?
The IUPAC name of 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide (CID 114160385) is 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide is C#CC(CC)NS(=O)(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide?
The InChIKey is VTKXOBLZXQRMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-9(5-2)14-18(15,16)10-6-7-12(17-3)11(13)8-10/h1,6-9,14H,5,13H2,2-3H3.
What are the key properties of 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide?
3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-N-pent-1-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 114160385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).