5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide

C10H11BrN2O2S3 — CID 79996111

IUPAC5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC2(C#N)CCSC2)sc1Br
InChIInChI=1S/C10H11BrN2O2S3/c1-7-4-8(17-9(7)11)18(14,15)13-10(5-12)2-3-16-6-10/h4,13H,2-3,6H2,1H3
InChIKeyCKHSIXIHEWEXJT-UHFFFAOYSA-N
MW367.32 g/mol
LogP2.50
Rot. Bonds3

About 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide

5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide (PubChem CID 79996111) has the molecular formula C10H11BrN2O2S3 and a molecular weight of 367.32 g/mol. Its IUPAC name is 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide
PubChem CID79996111
Molecular FormulaC10H11BrN2O2S3
Molecular Weight367.32 g/mol
Exact Mass365.92
IUPAC Name5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC2(C#N)CCSC2)sc1Br
InChIInChI=1S/C10H11BrN2O2S3/c1-7-4-8(17-9(7)11)18(14,15)13-10(5-12)2-3-16-6-10/h4,13H,2-3,6H2,1H3
InChIKeyCKHSIXIHEWEXJT-UHFFFAOYSA-N
XLogP2.50
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide (CID 79996111) is 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NC2(C#N)CCSC2)sc1Br.
What is the InChIKey of 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide?
The InChIKey is CKHSIXIHEWEXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S3/c1-7-4-8(17-9(7)11)18(14,15)13-10(5-12)2-3-16-6-10/h4,13H,2-3,6H2,1H3.
What are the key properties of 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide?
5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide has a molecular weight of 367.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-cyanothiolan-3-yl)-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 79996111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).