4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide

C13H17NO3S — CID 82914375

IUPAC4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide
SMILESC#CCCOc1ccc(S(N)(=O)=O)cc1C(C)C
InChIInChI=1S/C13H17NO3S/c1-4-5-8-17-13-7-6-11(18(14,15)16)9-12(13)10(2)3/h1,6-7,9-10H,5,8H2,2-3H3,(H2,14,15,16)
InChIKeyIDUIQTYSMXMFBG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.86
Rot. Bonds5

About 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide

4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide (PubChem CID 82914375) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide
PubChem CID82914375
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide
SMILESC#CCCOc1ccc(S(N)(=O)=O)cc1C(C)C
InChIInChI=1S/C13H17NO3S/c1-4-5-8-17-13-7-6-11(18(14,15)16)9-12(13)10(2)3/h1,6-7,9-10H,5,8H2,2-3H3,(H2,14,15,16)
InChIKeyIDUIQTYSMXMFBG-UHFFFAOYSA-N
XLogP1.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoroethoxy)-3-propan-2-ylbenzenesulfonamide
CID 80695433
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonamide
CID 61057154
4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-propan-2-ylbenzenesulfonamide
CID 82912697
4-(1,2,4-oxadiazol-3-ylmethoxy)-3-propan-2-ylbenzenesulfonamide
CID 82914595
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-propan-2-ylbenzenesulfonamide
CID 82913829
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
5-bromo-2-but-3-ynoxybenzenesulfonamide
CID 82915032
2-(2-propan-2-yl-4-sulfamoylphenoxy)propanamide
CID 82914671
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
4-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]-3-propan-2-ylbenzenesulfonamide
CID 82911019
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 16645261

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide (CID 82914375) is 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide is C#CCCOc1ccc(S(N)(=O)=O)cc1C(C)C.
What is the InChIKey of 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide?
The InChIKey is IDUIQTYSMXMFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-4-5-8-17-13-7-6-11(18(14,15)16)9-12(13)10(2)3/h1,6-7,9-10H,5,8H2,2-3H3,(H2,14,15,16).
What are the key properties of 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide?
4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxy-3-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82914375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).