2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide

C11H11Cl2NO3S — CID 104808576

IUPAC2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide
SMILESCC#CCCOc1cc(Cl)c(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C11H11Cl2NO3S/c1-2-3-4-5-17-10-6-9(13)11(7-8(10)12)18(14,15)16/h6-7H,4-5H2,1H3,(H2,14,15,16)
InChIKeyBIYIHQOQUZOIKM-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.43
Rot. Bonds4

About 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide

2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide (PubChem CID 104808576) has the molecular formula C11H11Cl2NO3S and a molecular weight of 308.19 g/mol. Its IUPAC name is 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide
PubChem CID104808576
Molecular FormulaC11H11Cl2NO3S
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide
SMILESCC#CCCOc1cc(Cl)c(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C11H11Cl2NO3S/c1-2-3-4-5-17-10-6-9(13)11(7-8(10)12)18(14,15)16/h6-7H,4-5H2,1H3,(H2,14,15,16)
InChIKeyBIYIHQOQUZOIKM-UHFFFAOYSA-N
XLogP2.43
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide?
The IUPAC name of 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide (CID 104808576) is 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide?
The canonical SMILES for 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide is CC#CCCOc1cc(Cl)c(S(N)(=O)=O)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide?
The InChIKey is BIYIHQOQUZOIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S/c1-2-3-4-5-17-10-6-9(13)11(7-8(10)12)18(14,15)16/h6-7H,4-5H2,1H3,(H2,14,15,16).
What are the key properties of 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide?
2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide has a molecular weight of 308.19 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-pent-3-ynoxybenzenesulfonamide is sourced from PubChem (CID 104808576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).