4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide

C12H16N2O2S — CID 114201971

IUPAC4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
SMILESC#CC(NS(=O)(=O)c1ccc(N)cc1)C(C)C
InChIInChI=1S/C12H16N2O2S/c1-4-12(9(2)3)14-17(15,16)11-7-5-10(13)6-8-11/h1,5-9,12,14H,13H2,2-3H3
InChIKeyMLXIVXIXANMFLD-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.20
Rot. Bonds4

About 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide

4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide (PubChem CID 114201971) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
PubChem CID114201971
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
SMILESC#CC(NS(=O)(=O)c1ccc(N)cc1)C(C)C
InChIInChI=1S/C12H16N2O2S/c1-4-12(9(2)3)14-17(15,16)11-7-5-10(13)6-8-11/h1,5-9,12,14H,13H2,2-3H3
InChIKeyMLXIVXIXANMFLD-UHFFFAOYSA-N
XLogP1.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide (CID 114201971) is 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide is C#CC(NS(=O)(=O)c1ccc(N)cc1)C(C)C.
What is the InChIKey of 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide?
The InChIKey is MLXIVXIXANMFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-4-12(9(2)3)14-17(15,16)11-7-5-10(13)6-8-11/h1,5-9,12,14H,13H2,2-3H3.
What are the key properties of 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide?
4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide is sourced from PubChem (CID 114201971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).