4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide

C10H9Cl2NO3S — CID 82912289

IUPAC4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide
SMILESCC#CCOc1ccc(S(N)(=O)=O)c(Cl)c1Cl
InChIInChI=1S/C10H9Cl2NO3S/c1-2-3-6-16-7-4-5-8(17(13,14)15)10(12)9(7)11/h4-5H,6H2,1H3,(H2,13,14,15)
InChIKeyGRKDUMUERQGDQU-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.04
Rot. Bonds3

About 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide

4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide (PubChem CID 82912289) has the molecular formula C10H9Cl2NO3S and a molecular weight of 294.16 g/mol. Its IUPAC name is 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound Name4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide
PubChem CID82912289
Molecular FormulaC10H9Cl2NO3S
Molecular Weight294.16 g/mol
Exact Mass292.97
IUPAC Name4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide
SMILESCC#CCOc1ccc(S(N)(=O)=O)c(Cl)c1Cl
InChIInChI=1S/C10H9Cl2NO3S/c1-2-3-6-16-7-4-5-8(17(13,14)15)10(12)9(7)11/h4-5H,6H2,1H3,(H2,13,14,15)
InChIKeyGRKDUMUERQGDQU-UHFFFAOYSA-N
XLogP2.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichloro-4-(3-methylsulfonylpropoxy)benzenesulfonamide
CID 63191807
2,3-dichloro-4-(3-ethylsulfonylpropoxy)benzenesulfonamide
CID 65098440
2,3-dichloro-4-(3-cyano-3-methylbutoxy)benzenesulfonamide
CID 82913408
4-but-2-ynoxy-3-sulfamoylbenzoic acid
CID 82921556
2,3-dichloro-4-[(4-chlorophenyl)methoxy]benzenesulfonamide
CID 43342544
2,3-dichloro-4-phenylmethoxybenzenesulfonamide
CID 43164582
4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide
CID 82912944
3-(2,3-dichloro-4-sulfamoylphenoxy)-2-methylpropanamide
CID 82913410
2-(2,3-dichloro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82911048
2,3-dichloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzenesulfonamide
CID 107915004
2,3-dichloro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonamide
CID 82869265
2,3-dichloro-4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzenesulfonamide
CID 82912874

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide?
The IUPAC name of 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide (CID 82912289) is 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide is CC#CCOc1ccc(S(N)(=O)=O)c(Cl)c1Cl.
What is the InChIKey of 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide?
The InChIKey is GRKDUMUERQGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO3S/c1-2-3-6-16-7-4-5-8(17(13,14)15)10(12)9(7)11/h4-5H,6H2,1H3,(H2,13,14,15).
What are the key properties of 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide?
4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide has a molecular weight of 294.16 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 82912289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).