N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide

C11H14BrNO5S2 — CID 81496023

IUPACN-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)Nc2cccc(Br)c2O)CC1
InChIInChI=1S/C11H14BrNO5S2/c12-9-2-1-3-10(11(9)14)13-20(17,18)8-4-6-19(15,16)7-5-8/h1-3,8,13-14H,4-7H2
InChIKeyDHGZJVJBMSRKJT-UHFFFAOYSA-N
MW384.27 g/mol
LogP1.47
Rot. Bonds3

About N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide

N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 81496023) has the molecular formula C11H14BrNO5S2 and a molecular weight of 384.27 g/mol. Its IUPAC name is N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID81496023
Molecular FormulaC11H14BrNO5S2
Molecular Weight384.27 g/mol
Exact Mass382.95
IUPAC NameN-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)Nc2cccc(Br)c2O)CC1
InChIInChI=1S/C11H14BrNO5S2/c12-9-2-1-3-10(11(9)14)13-20(17,18)8-4-6-19(15,16)7-5-8/h1-3,8,13-14H,4-7H2
InChIKeyDHGZJVJBMSRKJT-UHFFFAOYSA-N
XLogP1.47
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide (CID 81496023) is N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)Nc2cccc(Br)c2O)CC1.
What is the InChIKey of N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is DHGZJVJBMSRKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S2/c12-9-2-1-3-10(11(9)14)13-20(17,18)8-4-6-19(15,16)7-5-8/h1-3,8,13-14H,4-7H2.
What are the key properties of N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide?
N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 384.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 81496023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).