4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide

C13H17NO3S2 — CID 25138250

IUPAC4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1
InChIInChI=1S/C13H17NO3S2/c1-3-4-10-17-12-5-7-13(8-6-12)19(15,16)14(2)9-11-18/h5-8,18H,9-11H2,1-2H3
InChIKeyIEFFRLNSCQIVBY-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.64
Rot. Bonds6

About 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide

4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide (PubChem CID 25138250) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide
PubChem CID25138250
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1
InChIInChI=1S/C13H17NO3S2/c1-3-4-10-17-12-5-7-13(8-6-12)19(15,16)14(2)9-11-18/h5-8,18H,9-11H2,1-2H3
InChIKeyIEFFRLNSCQIVBY-UHFFFAOYSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide 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 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide (CID 25138250) is 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide is CC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1.
What is the InChIKey of 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide?
The InChIKey is IEFFRLNSCQIVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-3-4-10-17-12-5-7-13(8-6-12)19(15,16)14(2)9-11-18/h5-8,18H,9-11H2,1-2H3.
What are the key properties of 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide?
4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide has a molecular weight of 299.42 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-N-methyl-N-(2-sulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 25138250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).