N-but-3-ynylpropane-2-sulfonamide

C7H13NO2S — CID 56765740

IUPACN-but-3-ynylpropane-2-sulfonamide
SMILESC#CCCNS(=O)(=O)C(C)C
InChIInChI=1S/C7H13NO2S/c1-4-5-6-8-11(9,10)7(2)3/h1,7-8H,5-6H2,2-3H3
InChIKeyIIWJEYZABOUVQY-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.34
Rot. Bonds4

About N-but-3-ynylpropane-2-sulfonamide

N-but-3-ynylpropane-2-sulfonamide (PubChem CID 56765740) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is N-but-3-ynylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-but-3-ynylpropane-2-sulfonamide
PubChem CID56765740
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameN-but-3-ynylpropane-2-sulfonamide
SMILESC#CCCNS(=O)(=O)C(C)C
InChIInChI=1S/C7H13NO2S/c1-4-5-6-8-11(9,10)7(2)3/h1,7-8H,5-6H2,2-3H3
InChIKeyIIWJEYZABOUVQY-UHFFFAOYSA-N
XLogP0.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-but-3-ynylpropane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynylpropane-2-sulfonamide?
The IUPAC name of N-but-3-ynylpropane-2-sulfonamide (CID 56765740) is N-but-3-ynylpropane-2-sulfonamide.
What is the SMILES notation for N-but-3-ynylpropane-2-sulfonamide?
The canonical SMILES for N-but-3-ynylpropane-2-sulfonamide is C#CCCNS(=O)(=O)C(C)C.
What is the InChIKey of N-but-3-ynylpropane-2-sulfonamide?
The InChIKey is IIWJEYZABOUVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-4-5-6-8-11(9,10)7(2)3/h1,7-8H,5-6H2,2-3H3.
What are the key properties of N-but-3-ynylpropane-2-sulfonamide?
N-but-3-ynylpropane-2-sulfonamide has a molecular weight of 175.25 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynylpropane-2-sulfonamide is sourced from PubChem (CID 56765740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).