N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide

C12H15NO3S — CID 53230501

IUPACN-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide
SMILESC#C[C@H](CO)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3S/c1-3-11(9-14)8-13-17(15,16)12-6-4-10(2)5-7-12/h1,4-7,11,13-14H,8-9H2,2H3/t11-/m0/s1
InChIKeyNKQBWEKLNHEYFV-NSHDSACASA-N
MW253.32 g/mol
LogP0.52
Rot. Bonds5

About N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide

N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide (PubChem CID 53230501) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide
PubChem CID53230501
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide
SMILESC#C[C@H](CO)CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3S/c1-3-11(9-14)8-13-17(15,16)12-6-4-10(2)5-7-12/h1,4-7,11,13-14H,8-9H2,2H3/t11-/m0/s1
InChIKeyNKQBWEKLNHEYFV-NSHDSACASA-N
XLogP0.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide (CID 53230501) is N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide is C#C[C@H](CO)CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is NKQBWEKLNHEYFV-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-11(9-14)8-13-17(15,16)12-6-4-10(2)5-7-12/h1,4-7,11,13-14H,8-9H2,2H3/t11-/m0/s1.
What are the key properties of N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide?
N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(hydroxymethyl)but-3-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 53230501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).