5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide

C9H12BrNO4S3 — CID 59406178

IUPAC5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C9H12BrNO4S3/c10-8-1-2-9(16-8)18(14,15)11-7-3-5-17(12,13)6-4-7/h1-2,7,11H,3-6H2
InChIKeyRMJJPBKJZWSDAI-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.37
Rot. Bonds3

About 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide

5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide (PubChem CID 59406178) has the molecular formula C9H12BrNO4S3 and a molecular weight of 374.30 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide
PubChem CID59406178
Molecular FormulaC9H12BrNO4S3
Molecular Weight374.30 g/mol
Exact Mass372.91
IUPAC Name5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide
SMILESO=S1(=O)CCC(NS(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C9H12BrNO4S3/c10-8-1-2-9(16-8)18(14,15)11-7-3-5-17(12,13)6-4-7/h1-2,7,11H,3-6H2
InChIKeyRMJJPBKJZWSDAI-UHFFFAOYSA-N
XLogP1.37
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide (CID 59406178) is 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide is O=S1(=O)CCC(NS(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide?
The InChIKey is RMJJPBKJZWSDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S3/c10-8-1-2-9(16-8)18(14,15)11-7-3-5-17(12,13)6-4-7/h1-2,7,11H,3-6H2.
What are the key properties of 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide?
5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide has a molecular weight of 374.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 59406178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).