N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide

C11H19NO2S — CID 99718746

IUPACN-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide
SMILESC#C[C@H](C)NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C11H19NO2S/c1-3-10(2)12-15(13,14)9-11-7-5-4-6-8-11/h1,10-12H,4-9H2,2H3/t10-/m0/s1
InChIKeyATOJPMGZRFZULD-JTQLQIEISA-N
MW229.34 g/mol
LogP1.51
Rot. Bonds4

About N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide

N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide (PubChem CID 99718746) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide
PubChem CID99718746
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC NameN-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide
SMILESC#C[C@H](C)NS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C11H19NO2S/c1-3-10(2)12-15(13,14)9-11-7-5-4-6-8-11/h1,10-12H,4-9H2,2H3/t10-/m0/s1
InChIKeyATOJPMGZRFZULD-JTQLQIEISA-N
XLogP1.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide?
The IUPAC name of N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide (CID 99718746) is N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide.
What is the SMILES notation for N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide?
The canonical SMILES for N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide is C#C[C@H](C)NS(=O)(=O)CC1CCCCC1.
What is the InChIKey of N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide?
The InChIKey is ATOJPMGZRFZULD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO2S/c1-3-10(2)12-15(13,14)9-11-7-5-4-6-8-11/h1,10-12H,4-9H2,2H3/t10-/m0/s1.
What are the key properties of N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide?
N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide has a molecular weight of 229.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-but-3-yn-2-yl]-1-cyclohexylmethanesulfonamide is sourced from PubChem (CID 99718746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).